|
|
@MOLECULE
AR26A
57 57 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.1353 -0.1585 -0.2165 C.2 1 AR23 -0.1435
2 C2 -0.2465 -0.4011 1.1784 C.2 1 AR23 0.1110
3 C3 0.8855 -0.4031 2.0360 C.2 1 AR23 -0.1435
4 C4 2.1704 -0.3875 1.4272 C.2 1 AR23 0.1110
5 C5 2.3339 -0.3489 0.0146 C.2 1 AR23 -0.1435
6 C6 1.1705 -0.1479 -0.7789 C.2 1 AR23 0.1110
7 C7 -1.3801 0.0559 -1.0875 C.3 1 AR23 0.1435
8 Br1 -1.9573 -0.9292 1.8964 BR 1 AR23 -0.1110
9 C21 0.7268 -0.4490 3.5614 C.3 1 AR23 0.1435
10 Br3 3.7400 -0.4225 2.5481 BR 1 AR23 -0.1110
11 C42 3.7163 -0.5183 -0.6303 C.3 1 AR23 0.1435
12 Br5 1.3729 0.1449 -2.6749 BR 1 AR23 -0.1110
13 H6 -2.1753 -0.6247 -0.7616 H 1 AR23 0.0000
14 C8 -1.9779 1.5004 -1.2077 C.3 1 AR23 0.0000
15 H8 -1.1847 -0.3259 -2.0959 H 1 AR23 0.0000
16 C71 -0.9588 2.5404 -1.7004 C.3 1 AR23 0.0000
17 C9 -3.1305 1.4436 -2.2354 C.3 1 AR23 0.0000
18 C10 -2.5650 2.0089 0.1180 C.3 1 AR23 0.0000
19 H1 -0.0977 -1.1226 3.8225 H 1 AR23 0.0000
20 H2 1.5763 -0.9876 3.9963 H 1 AR23 0.0000
21 C31 0.5372 0.8977 4.3417 C.3 1 AR23 0.0000
22 H4 4.4756 -0.0520 0.0078 H 1 AR23 0.0000
23 H5 3.7819 0.1143 -1.5229 H 1 AR23 0.0000
24 C11 4.1965 -1.9654 -1.0051 C.3 1 AR23 0.0000
25 C32 -0.7979 1.5854 4.0171 C.3 1 AR23 0.0000
26 C113 0.5342 0.5652 5.8508 C.3 1 AR23 0.0000
27 C12 1.6633 1.9120 4.0853 C.3 1 AR23 0.0000
28 C13 4.3082 -2.8980 0.2121 C.3 1 AR23 0.0000
29 C14 3.2887 -2.6537 -2.0375 C.3 1 AR23 0.0000
30 C15 5.6046 -1.8398 -1.6296 C.3 1 AR23 0.0000
31 H3 -0.6077 2.3101 -2.7102 H 1 AR23 0.0000
32 H7 -1.4101 3.5390 -1.7486 H 1 AR23 0.0000
33 H9 -0.0954 2.6124 -1.0316 H 1 AR23 0.0000
34 H10 -3.9091 0.7408 -1.9176 H 1 AR23 0.0000
35 H11 -3.6008 2.4254 -2.3625 H 1 AR23 0.0000
36 H12 -2.7692 1.1203 -3.2182 H 1 AR23 0.0000
37 H13 -1.7917 2.1177 0.8822 H 1 AR23 0.0000
38 H14 -3.0277 2.9953 -0.0084 H 1 AR23 0.0000
39 H15 -3.3459 1.3403 0.4928 H 1 AR23 0.0000
40 H16 -1.6484 0.9334 4.2382 H 1 AR23 0.0000
41 H17 -0.9305 2.4927 4.6189 H 1 AR23 0.0000
42 H18 -0.8459 1.8910 2.9691 H 1 AR23 0.0000
43 H19 1.4794 0.1021 6.1561 H 1 AR23 0.0000
44 H20 0.3967 1.4673 6.4580 H 1 AR23 0.0000
45 H21 -0.2751 -0.1301 6.1008 H 1 AR23 0.0000
46 H22 1.7430 2.1718 3.0250 H 1 AR23 0.0000
47 H23 1.4810 2.8461 4.6305 H 1 AR23 0.0000
48 H24 2.6292 1.5343 4.4321 H 1 AR23 0.0000
49 H25 3.3431 -3.0331 0.7101 H 1 AR23 0.0000
50 H26 4.6540 -3.8949 -0.0876 H 1 AR23 0.0000
51 H27 5.0355 -2.5225 0.9378 H 1 AR23 0.0000
52 H28 3.2605 -2.0971 -2.9788 H 1 AR23 0.0000
53 H29 3.6603 -3.6568 -2.2803 H 1 AR23 0.0000
54 H30 2.2675 -2.7753 -1.6632 H 1 AR23 0.0000
55 H31 6.3113 -1.3882 -0.9242 H 1 AR23 0.0000
56 H32 6.0029 -2.8197 -1.9166 H 1 AR23 0.0000
57 H33 5.5840 -1.2139 -2.5290 H 1 AR23 0.0000
@BOND
1 1 2 ar
2 1 6 ar
3 1 7 1
4 2 3 ar
5 2 8 1
6 3 4 ar
7 3 9 1
8 4 5 ar
9 4 10 1
10 5 6 ar
11 5 11 1
12 6 12 1
13 7 13 1
14 7 14 1
15 7 15 1
16 9 19 1
17 9 20 1
18 9 21 1
19 11 22 1
20 11 23 1
21 11 24 1
22 14 16 1
23 14 17 1
24 14 18 1
25 16 31 1
26 16 32 1
27 16 33 1
28 17 34 1
29 17 35 1
30 17 36 1
31 18 37 1
32 18 38 1
33 18 39 1
34 21 25 1
35 21 26 1
36 21 27 1
37 24 28 1
38 24 29 1
39 24 30 1
40 25 40 1
41 25 41 1
42 25 42 1
43 26 43 1
44 26 44 1
45 26 45 1
46 27 46 1
47 27 47 1
48 27 48 1
49 28 49 1
50 28 50 1
51 28 51 1
52 29 52 1
53 29 53 1
54 29 54 1
55 30 55 1
56 30 56 1
57 30 57 1
@SUBSTRUCTURE
1 AR23 1
@COMMENT
COMMENT 1,3,5-trineopentyl,2,4,6-tribromobenzene, twosym
@MOLECULE
AR26B
57 57 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.1975 -0.2568 -0.1969 C.2 1 AR23 -0.1435
2 C2 -0.3242 -0.4327 1.2081 C.2 1 AR23 0.1110
3 C3 0.8064 -0.5081 2.0666 C.2 1 AR23 -0.1435
4 C4 2.0936 -0.5208 1.4634 C.2 1 AR23 0.1110
5 C5 2.2760 -0.3469 0.0644 C.2 1 AR23 -0.1435
6 C6 1.1123 -0.2752 -0.7491 C.2 1 AR23 0.1110
7 C7 -1.4308 -0.0487 -1.0853 C.3 1 AR23 0.1435
8 Br1 -2.0756 -0.7736 1.9470 BR 1 AR23 -0.1110
9 C21 0.6432 -0.5677 3.5908 C.3 1 AR23 0.1435
10 Br3 3.6232 -0.9812 2.5490 BR 1 AR23 -0.1110
11 C42 3.6791 -0.2349 -0.5455 C.3 1 AR23 0.1435
12 Br5 1.3102 -0.4024 -2.6660 BR 1 AR23 -0.1110
13 H6 -2.2685 -0.6392 -0.6987 H 1 AR23 0.0000
14 C8 -1.9234 1.4188 -1.3288 C.3 1 AR23 0.0000
15 H8 -1.2720 -0.5299 -2.0565 H 1 AR23 0.0000
16 C71 -0.8707 2.2913 -2.0315 C.3 1 AR23 0.0000
17 C9 -3.1649 1.3486 -2.2456 C.3 1 AR23 0.0000
18 C10 -2.3390 2.1304 -0.0310 C.3 1 AR23 0.0000
19 H1 -0.2537 -1.1434 3.8442 H 1 AR23 0.0000
20 H2 1.4237 -1.2045 4.0213 H 1 AR23 0.0000
21 C31 0.6090 0.7851 4.3810 C.3 1 AR23 0.0000
22 H4 4.3731 -0.8811 0.0029 H 1 AR23 0.0000
23 H5 3.6923 -0.7107 -1.5321 H 1 AR23 0.0000
24 C11 4.3160 1.1916 -0.6697 C.3 1 AR23 0.0000
25 C32 -0.5656 1.6866 3.9675 C.3 1 AR23 0.0000
26 C113 0.4385 0.4469 5.8787 C.3 1 AR23 0.0000
27 C12 1.9058 1.5965 4.2286 C.3 1 AR23 0.0000
28 C13 4.5018 1.8812 0.6916 C.3 1 AR23 0.0000
29 C14 5.7131 1.0252 -1.3078 C.3 1 AR23 0.0000
30 C15 3.4987 2.1322 -1.5700 C.3 1 AR23 0.0000
31 H3 -0.5977 1.8803 -3.0079 H 1 AR23 0.0000
32 H7 -1.2557 3.3024 -2.2116 H 1 AR23 0.0000
33 H9 0.0345 2.3989 -1.4268 H 1 AR23 0.0000
34 H10 -3.9672 0.7643 -1.7810 H 1 AR23 0.0000
35 H11 -3.5621 2.3481 -2.4567 H 1 AR23 0.0000
36 H12 -2.9218 0.8789 -3.2055 H 1 AR23 0.0000
37 H13 -1.4987 2.2308 0.6621 H 1 AR23 0.0000
38 H14 -2.7040 3.1436 -0.2384 H 1 AR23 0.0000
39 H15 -3.1525 1.6001 0.4730 H 1 AR23 0.0000
40 H16 -1.5273 1.1934 4.1373 H 1 AR23 0.0000
41 H17 -0.5771 2.6114 4.5570 H 1 AR23 0.0000
42 H18 -0.4991 1.9806 2.9160 H 1 AR23 0.0000
43 H19 1.2685 -0.1697 6.2421 H 1 AR23 0.0000
44 H20 0.4068 1.3548 6.4918 H 1 AR23 0.0000
45 H21 -0.4912 -0.1056 6.0562 H 1 AR23 0.0000
46 H22 2.0815 1.8866 3.1886 H 1 AR23 0.0000
47 H23 1.8606 2.5226 4.8145 H 1 AR23 0.0000
48 H24 2.7729 1.0368 4.5916 H 1 AR23 0.0000
49 H25 5.1519 1.2976 1.3502 H 1 AR23 0.0000
50 H26 4.9739 2.8639 0.5726 H 1 AR23 0.0000
51 H27 3.5448 2.0470 1.1949 H 1 AR23 0.0000
52 H28 5.6425 0.5669 -2.3008 H 1 AR23 0.0000
53 H29 6.2165 1.9918 -1.4238 H 1 AR23 0.0000
54 H30 6.3567 0.3882 -0.6905 H 1 AR23 0.0000
55 H31 2.4974 2.3091 -1.1667 H 1 AR23 0.0000
56 H32 3.9845 3.1115 -1.6581 H 1 AR23 0.0000
57 H33 3.4066 1.7344 -2.5849 H 1 AR23 0.0000
@BOND
1 1 2 ar
2 1 6 ar
3 1 7 1
4 2 3 ar
5 2 8 1
6 3 4 ar
7 3 9 1
8 4 5 ar
9 4 10 1
10 5 6 ar
11 5 11 1
12 6 12 1
13 7 13 1
14 7 14 1
15 7 15 1
16 9 19 1
17 9 20 1
18 9 21 1
19 11 22 1
20 11 23 1
21 11 24 1
22 14 16 1
23 14 17 1
24 14 18 1
25 16 31 1
26 16 32 1
27 16 33 1
28 17 34 1
29 17 35 1
30 17 36 1
31 18 37 1
32 18 38 1
33 18 39 1
34 21 25 1
35 21 26 1
36 21 27 1
37 24 28 1
38 24 29 1
39 24 30 1
40 25 40 1
41 25 41 1
42 25 42 1
43 26 43 1
44 26 44 1
45 26 45 1
46 27 46 1
47 27 47 1
48 27 48 1
49 28 49 1
50 28 50 1
51 28 51 1
52 29 52 1
53 29 53 1
54 29 54 1
55 30 55 1
56 30 56 1
57 30 57 1
@SUBSTRUCTURE
1 AR23 1
@COMMENT
COMMENT 1,3,5-trineopentyl,2,4,6-tribromobenzene, allsym
@MOLECULE
AR27A
28 29 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.2894 0.2603 0.3078 C.3 1 AXMC 0.1435
2 c2 0.0878 -0.4528 1.6576 C.3 1 AXMC 0.0000
3 C3 1.3733 -0.9140 2.3400 C.3 1 AXMC 0.0000
4 C4 2.2740 -1.6945 1.3915 C.3 1 AXMC 0.0000
5 c5 2.5914 -0.9028 0.1295 C.3 1 AXMC 0.0000
6 C6 1.3259 -0.4414 -0.5891 C.3 1 AXMC 0.0000
7 C7 0.5123 1.7622 0.4383 C.2 1 AXMC -0.1435
8 H8 -0.6692 0.1504 -0.2210 H 1 AXMC 0.0000
9 H9 -0.5227 -1.3479 1.4744 H 1 AXMC 0.0000
10 H10 -0.4912 0.1739 2.3469 H 1 AXMC 0.0000
11 H11 1.1174 -1.5472 3.1979 H 1 AXMC 0.0000
12 H12 1.9169 -0.0565 2.7484 H 1 AXMC 0.0000
13 H13 1.7841 -2.6369 1.1167 H 1 AXMC 0.0000
14 H14 3.2059 -1.9595 1.9037 H 1 AXMC 0.0000
15 H15 3.1827 -1.5282 -0.5500 H 1 AXMC 0.0000
16 H16 3.2233 -0.0444 0.3776 H 1 AXMC 0.0000
17 H17 0.8487 -1.3352 -1.0144 H 1 AXMC 0.0000
18 H18 1.5966 0.1932 -1.4419 H 1 AXMC 0.0000
19 c20 -0.4514 2.6412 -0.0883 C.2 1 AXMC -0.1500
20 c21 1.6364 2.3201 1.0606 C.2 1 AXMC -0.1500
21 c22 -0.2952 4.0263 0.0048 C.2 1 AXMC -0.1500
22 H3 -1.3407 2.2524 -0.5804 H 1 AXMC 0.1500
23 H4 2.4125 1.6933 1.4851 H 1 AXMC 0.1500
24 c23 1.7938 3.7063 1.1544 C.2 1 AXMC -0.1500
25 H5 -1.0525 4.6865 -0.4092 H 1 AXMC 0.1500
26 c201 0.8288 4.5592 0.6270 C.2 1 AXMC -0.1500
27 H21 2.6738 4.1184 1.6414 H 1 AXMC 0.1500
28 H7 0.9531 5.6359 0.7009 H 1 AXMC 0.1500
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 ar
20 7 20 ar
21 19 21 ar
22 19 22 1
23 20 23 1
24 20 24 ar
25 21 25 1
26 21 26 ar
27 24 26 ar
28 24 27 1
29 26 28 1
@SUBSTRUCTURE
1 AXMC 1
@COMMENT
COMMENT phenyl cyclohexane, axial
@MOLECULE
AR27B
28 29 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.1509 0.1682 0.2311 C.3 1 AXMC 0.1435
2 c2 -0.0197 -0.5500 1.5811 C.3 1 AXMC 0.0000
3 C3 1.3154 -0.6932 2.3100 C.3 1 AXMC 0.0000
4 C4 2.3602 -1.3866 1.4405 C.3 1 AXMC 0.0000
5 c5 2.5341 -0.6819 0.0983 C.3 1 AXMC 0.0000
6 C6 1.2042 -0.5387 -0.6398 C.3 1 AXMC 0.0000
7 C7 -1.1727 0.3238 -0.4975 C.2 1 AXMC -0.1435
8 H8 0.5377 1.1742 0.4493 H 1 AXMC 0.0000
9 H9 -0.4515 -1.5484 1.4361 H 1 AXMC 0.0000
10 H10 -0.7219 0.0044 2.2161 H 1 AXMC 0.0000
11 H11 1.1702 -1.2618 3.2355 H 1 AXMC 0.0000
12 H12 1.6814 0.2996 2.5995 H 1 AXMC 0.0000
13 H13 2.0593 -2.4276 1.2694 H 1 AXMC 0.0000
14 H14 3.3196 -1.4143 1.9691 H 1 AXMC 0.0000
15 H15 3.2414 -1.2427 -0.5232 H 1 AXMC 0.0000
16 H16 2.9700 0.3115 0.2609 H 1 AXMC 0.0000
17 H17 0.8553 -1.5363 -0.9353 H 1 AXMC 0.0000
18 H18 1.3635 0.0236 -1.5683 H 1 AXMC 0.0000
19 c20 -1.6734 1.6066 -0.7669 C.2 1 AXMC -0.1500
20 c21 -1.9207 -0.7875 -0.9154 C.2 1 AXMC -0.1500
21 c22 -2.8881 1.7731 -1.4354 C.2 1 AXMC -0.1500
22 H3 -1.1197 2.4902 -0.4573 H 1 AXMC 0.1500
23 H4 -1.5639 -1.7967 -0.7239 H 1 AXMC 0.1500
24 c23 -3.1353 -0.6199 -1.5838 C.2 1 AXMC -0.1500
25 H5 -3.2633 2.7729 -1.6371 H 1 AXMC 0.1500
26 c201 -3.6188 0.6600 -1.8437 C.2 1 AXMC -0.1500
27 H21 -3.7036 -1.4901 -1.9014 H 1 AXMC 0.1500
28 H7 -4.5638 0.7898 -2.3638 H 1 AXMC 0.1500
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 ar
20 7 20 ar
21 19 21 ar
22 19 22 1
23 20 23 1
24 20 24 ar
25 21 25 1
26 21 26 ar
27 24 26 ar
28 24 27 1
29 26 28 1
@SUBSTRUCTURE
1 AXMC 1
@COMMENT
COMMENT phenyl cyclohexane, equatorial
@MOLECULE
HL11A
11 10 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0252 0.0756 0.0438 C.3 1 HL10 0.2900
2 C2 0.0265 0.0629 1.5688 C.3 1 HL10 0.0000
3 C3 1.4092 -0.0095 2.2081 C.3 1 HL10 0.2900
4 CL1 2.2265 -1.5459 1.8367 CL 1 HL10 -0.2900
5 H1 0.5400 -0.7914 -0.3786 H 1 HL10 0.0000
6 Cl2 0.7957 1.5436 -0.6028 CL 1 HL10 -0.2900
7 H3 -1.0046 0.0662 -0.3262 H 1 HL10 0.0000
8 H4 -0.4823 0.9628 1.9366 H 1 HL10 0.0000
9 H5 -0.5736 -0.7893 1.9120 H 1 HL10 0.0000
10 H6 2.0594 0.8073 1.8835 H 1 HL10 0.0000
11 H7 1.3177 0.0483 3.2970 H 1 HL10 0.0000
@BOND
1 1 2 1
2 1 5 1
3 1 6 1
4 1 7 1
5 2 3 1
6 2 8 1
7 2 9 1
8 3 4 1
9 3 10 1
10 3 11 1
@SUBSTRUCTURE
1 HL10 1
@COMMENT
COMMENT 1,3-dichloropropane, Cl-C-C-C both gauche(+)
@MOLECULE
HL11B
11 10 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0305 0.0782 0.0714 C.3 1 HL10 0.2900
2 C2 0.0057 0.0389 1.5939 C.3 1 HL10 0.0000
3 C3 1.4007 0.0034 2.2051 C.3 1 HL10 0.2900
4 CL1 2.2735 -1.4889 1.7907 CL 1 HL10 -0.2900
5 H1 0.4371 -0.8425 -0.3553 H 1 HL10 0.0000
6 Cl2 -1.6226 0.2673 -0.5640 CL 1 HL10 -0.2900
7 H3 0.6211 0.9241 -0.2929 H 1 HL10 0.0000
8 H4 -0.5072 0.9321 1.9723 H 1 HL10 0.0000
9 H5 -0.5739 -0.8267 1.9383 H 1 HL10 0.0000
10 H6 2.0029 0.8508 1.8632 H 1 HL10 0.0000
11 H7 1.3352 0.0496 3.2963 H 1 HL10 0.0000
@BOND
1 1 2 1
2 1 5 1
3 1 6 1
4 1 7 1
5 2 3 1
6 2 8 1
7 2 9 1
8 3 4 1
9 3 10 1
10 3 11 1
@SUBSTRUCTURE
1 HL10 1
@COMMENT
COMMENT 1,3-dichloropropane, one Cl-C-C-C gauche, one anti
@MOLECULE
HL11C
11 10 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0331 0.0846 0.0833 C.3 1 HL10 0.2900
2 C2 -0.0271 0.0677 1.6035 C.3 1 HL10 0.0000
3 C3 1.3737 -0.0265 2.1898 C.3 1 HL10 0.2900
4 CL1 1.3048 -0.0464 3.9662 CL 1 HL10 -0.2900
5 H1 0.4946 -0.8286 -0.3045 H 1 HL10 0.0000
6 Cl2 -1.6031 0.1947 -0.6031 CL 1 HL10 -0.2900
7 H3 0.6038 0.9445 -0.2804 H 1 HL10 0.0000
8 H4 -0.5210 0.9780 1.9659 H 1 HL10 0.0000
9 H5 -0.6296 -0.7847 1.9419 H 1 HL10 0.0000
10 H6 1.9859 0.8299 1.8914 H 1 HL10 0.0000
11 H7 1.8767 -0.9432 1.8673 H 1 HL10 0.0000
@BOND
1 1 2 1
2 1 5 1
3 1 6 1
4 1 7 1
5 2 3 1
6 2 8 1
7 2 9 1
8 3 4 1
9 3 10 1
10 3 11 1
@SUBSTRUCTURE
1 HL10 1
@COMMENT
COMMENT 1,3-dichloropropane, both Cl-C-C-C anti
@MOLECULE
HL12A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0078 -0.0115 0.0052 C.3 1 CYHE 0.0000
2 C2 -0.0121 -0.0110 1.5325 C.3 1 CYHE 0.0000
3 C3 1.4017 -0.0442 2.1003 C.3 1 CYHE 0.3400
4 C4 2.2267 -1.1929 1.5328 C.3 1 CYHE 0.0000
5 C5 2.2241 -1.1897 0.0054 C.3 1 CYHE 0.0000
6 C6 0.8047 -1.1756 -0.5549 C.3 1 CYHE 0.0000
7 H7 0.4120 0.9343 -0.3592 H 1 CYHE 0.0000
8 H8 -1.0373 -0.0672 -0.3661 H 1 CYHE 0.0000
9 H9 -0.5742 -0.8797 1.8957 H 1 CYHE 0.0000
10 H10 -0.5288 0.8886 1.8854 H 1 CYHE 0.0000
11 H11 1.3696 -0.1047 3.1928 H 1 CYHE 0.0000
12 F12 2.0206 1.1281 1.7817 F 1 CYHE -0.3400
13 H13 1.8263 -2.1470 1.8959 H 1 CYHE 0.0000
14 H14 3.2608 -1.1121 1.8858 H 1 CYHE 0.0000
15 H15 2.7588 -2.0713 -0.3657 H 1 CYHE 0.0000
16 H16 2.7682 -0.3097 -0.3590 H 1 CYHE 0.0000
17 H17 0.3056 -2.1209 -0.3089 H 1 CYHE 0.0000
18 H18 0.8405 -1.1079 -1.6481 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT Fluorocyclohexane, axial
@MOLECULE
HL12B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0086 -0.0074 -0.0154 C.3 1 CYHE 0.0000
2 C2 0.0062 0.0141 1.5094 C.3 1 CYHE 0.0000
3 C3 1.4282 0.0061 2.0547 C.3 1 CYHE 0.3400
4 C4 2.2371 -1.1637 1.5097 C.3 1 CYHE 0.0000
5 C5 2.2279 -1.1881 -0.0151 C.3 1 CYHE 0.0000
6 C6 0.8044 -1.1761 -0.5683 C.3 1 CYHE 0.0000
7 H7 0.4027 0.9351 -0.3973 H 1 CYHE 0.0000
8 H8 -1.0418 -0.0740 -0.3741 H 1 CYHE 0.0000
9 H9 -0.5396 -0.8533 1.9013 H 1 CYHE 0.0000
10 H10 -0.5250 0.8982 1.8802 H 1 CYHE 0.0000
11 F11 1.3741 -0.0962 3.4104 F 1 CYHE -0.3400
12 H12 1.9277 0.9522 1.8178 H 1 CYHE 0.0000
13 H13 1.8286 -2.1035 1.9016 H 1 CYHE 0.0000
14 H14 3.2666 -1.1035 1.8806 H 1 CYHE 0.0000
15 H15 2.7558 -2.0789 -0.3737 H 1 CYHE 0.0000
16 H16 2.7742 -0.3169 -0.3970 H 1 CYHE 0.0000
17 H17 0.3065 -2.1191 -0.3105 H 1 CYHE 0.0000
18 H18 0.8343 -1.1196 -1.6623 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT Fluorocyclohexane, equatorial
@MOLECULE
HL13A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0173 -0.0244 -0.0035 C.3 1 CYHE 0.0000
2 C2 -0.0160 -0.0193 1.5253 C.3 1 CYHE 0.0000
3 C3 1.3926 -0.0613 2.1234 C.3 1 CYHE 0.2900
4 C4 2.2220 -1.2008 1.5256 C.3 1 CYHE 0.0000
5 C5 2.2188 -1.2049 -0.0033 C.3 1 CYHE 0.0000
6 C6 0.7993 -1.1857 -0.5631 C.3 1 CYHE 0.0000
7 H7 0.3847 0.9226 -0.3826 H 1 CYHE 0.0000
8 H8 -1.0490 -0.0947 -0.3670 H 1 CYHE 0.0000
9 H9 -0.5705 -0.8995 1.8761 H 1 CYHE 0.0000
10 H10 -0.5642 0.8568 1.8920 H 1 CYHE 0.0000
11 H11 1.3232 -0.1927 3.2082 H 1 CYHE 0.0000
12 Cl12 2.2216 1.5090 1.8758 CL 1 CYHE -0.2900
13 H13 1.8079 -2.1551 1.8764 H 1 CYHE 0.0000
14 H14 3.2546 -1.1592 1.8923 H 1 CYHE 0.0000
15 H15 2.7427 -2.0964 -0.3666 H 1 CYHE 0.0000
16 H16 2.7740 -0.3388 -0.3824 H 1 CYHE 0.0000
17 H17 0.3000 -2.1314 -0.3186 H 1 CYHE 0.0000
18 H18 0.8349 -1.1184 -1.6563 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT Chlorocyclohexane, axial
@MOLECULE
HL13B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0088 -0.0119 -0.0341 C.3 1 CYHE 0.0000
2 C2 0.0029 0.0137 1.4933 C.3 1 CYHE 0.0000
3 C3 1.4324 0.0131 2.0355 C.3 1 CYHE 0.2900
4 C4 2.2394 -1.1670 1.4935 C.3 1 CYHE 0.0000
5 C5 2.2252 -1.1913 -0.0339 C.3 1 CYHE 0.0000
6 C6 0.8013 -1.1830 -0.5838 C.3 1 CYHE 0.0000
7 H7 0.4043 0.9293 -0.4175 H 1 CYHE 0.0000
8 H8 -1.0419 -0.0772 -0.3937 H 1 CYHE 0.0000
9 H9 -0.5453 -0.8600 1.8692 H 1 CYHE 0.0000
10 H10 -0.5351 0.9027 1.8439 H 1 CYHE 0.0000
11 Cl11 1.4046 -0.0392 3.8209 CL 1 CYHE -0.2900
12 H12 1.9277 0.9513 1.7604 H 1 CYHE 0.0000
13 H13 1.8270 -2.1124 1.8694 H 1 CYHE 0.0000
14 H14 3.2768 -1.1098 1.8442 H 1 CYHE 0.0000
15 H15 2.7540 -2.0812 -0.3933 H 1 CYHE 0.0000
16 H16 2.7693 -0.3193 -0.4173 H 1 CYHE 0.0000
17 H17 0.3040 -2.1248 -0.3210 H 1 CYHE 0.0000
18 H18 0.8289 -1.1308 -1.6780 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT Chlorocyclohexane, equatorial
@MOLECULE
HL14A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0173 -0.0311 -0.0107 C.3 1 CYHE 0.0000
2 C2 -0.0229 -0.0125 1.5180 C.3 1 CYHE 0.0000
3 C3 1.3723 -0.0998 2.1318 C.3 1 CYHE 0.2300
4 C4 2.2315 -1.2026 1.5183 C.3 1 CYHE 0.0000
5 C5 2.2132 -1.2087 -0.0104 C.3 1 CYHE 0.0000
6 C6 0.7906 -1.2023 -0.5589 C.3 1 CYHE 0.0000
7 H7 0.3938 0.9094 -0.3959 H 1 CYHE 0.0000
8 H8 -1.0483 -0.0947 -0.3774 H 1 CYHE 0.0000
9 H9 -0.6059 -0.8749 1.8670 H 1 CYHE 0.0000
10 H10 -0.5527 0.8807 1.8703 H 1 CYHE 0.0000
11 H11 1.2925 -0.2508 3.2138 H 1 CYHE 0.0000
12 Br12 2.2851 1.6292 1.9699 BR 1 CYHE -0.2300
13 H13 1.8482 -2.1705 1.8672 H 1 CYHE 0.0000
14 H14 3.2678 -1.1363 1.8707 H 1 CYHE 0.0000
15 H15 2.7423 -2.0959 -0.3770 H 1 CYHE 0.0000
16 H16 2.7580 -0.3387 -0.3956 H 1 CYHE 0.0000
17 H17 0.2933 -2.1441 -0.2962 H 1 CYHE 0.0000
18 H18 0.8179 -1.1507 -1.6531 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT Bromocyclohexane, axial
@MOLECULE
HL14B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0111 -0.0138 -0.0451 C.3 1 CYHE 0.0000
2 C2 0.0052 0.0205 1.4818 C.3 1 CYHE 0.0000
3 C3 1.4344 0.0178 2.0151 C.3 1 CYHE 0.2300
4 C4 2.2429 -1.1609 1.4821 C.3 1 CYHE 0.0000
5 C5 2.2240 -1.1937 -0.0449 C.3 1 CYHE 0.0000
6 C6 0.7980 -1.1882 -0.5904 C.3 1 CYHE 0.0000
7 H7 0.4010 0.9252 -0.4350 H 1 CYHE 0.0000
8 H8 -1.0451 -0.0812 -0.4016 H 1 CYHE 0.0000
9 H9 -0.5476 -0.8475 1.8649 H 1 CYHE 0.0000
10 H10 -0.5312 0.9109 1.8316 H 1 CYHE 0.0000
11 Br11 1.3946 -0.0572 3.9679 BR 1 CYHE -0.2300
12 H12 1.9330 0.9623 1.7701 H 1 CYHE 0.0000
13 H13 1.8379 -2.1069 1.8651 H 1 CYHE 0.0000
14 H14 3.2807 -1.1015 1.8320 H 1 CYHE 0.0000
15 H15 2.7517 -2.0856 -0.4012 H 1 CYHE 0.0000
16 H16 2.7669 -0.3239 -0.4348 H 1 CYHE 0.0000
17 H17 0.3016 -2.1285 -0.3207 H 1 CYHE 0.0000
18 H18 0.8224 -1.1422 -1.6850 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT Bromocyclohexane, equatorial
@MOLECULE
HL15A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0049 -0.0066 -0.0171 C.3 1 CYHE 0.0000
2 C2 0.0106 0.0217 1.5098 C.3 1 CYHE 0.0000
3 C3 1.4333 0.0171 2.0584 C.3 1 CYHE 0.3400
4 C4 2.2654 -1.1283 1.4956 C.3 1 CYHE 0.3400
5 C5 2.2365 -1.1690 -0.0284 C.3 1 CYHE 0.0000
6 C6 0.8068 -1.1768 -0.5652 C.3 1 CYHE 0.0000
7 H7 0.4042 0.9345 -0.4048 H 1 CYHE 0.0000
8 H8 -1.0389 -0.0757 -0.3735 H 1 CYHE 0.0000
9 H9 -0.5358 -0.8471 1.8958 H 1 CYHE 0.0000
10 H10 -0.5126 0.9210 1.8536 H 1 CYHE 0.0000
11 F11 2.0276 1.1986 1.7239 F 1 CYHE -0.3400
12 H12 1.4036 -0.0396 3.1513 H 1 CYHE 0.0000
13 H13 3.3015 -1.0465 1.8397 H 1 CYHE 0.0000
14 F14 1.7672 -2.3073 1.9674 F 1 CYHE -0.3400
15 H15 2.7532 -2.0685 -0.3814 H 1 CYHE 0.0000
16 H16 2.7719 -0.3005 -0.4302 H 1 CYHE 0.0000
17 H17 0.3181 -2.1199 -0.2911 H 1 CYHE 0.0000
18 H18 0.8244 -1.1329 -1.6600 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,2-difluorocyclohexane, diaxial
@MOLECULE
HL15B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0126 0.0023 -0.0267 C.3 1 CYHE 0.0000
2 C2 -0.0075 0.0217 1.4976 C.3 1 CYHE 0.0000
3 C3 1.4073 -0.0065 2.0620 C.3 1 CYHE 0.3400
4 C4 2.2202 -1.1704 1.5050 C.3 1 CYHE 0.3400
5 C5 2.2033 -1.1995 -0.0182 C.3 1 CYHE 0.0000
6 C6 0.7832 -1.1810 -0.5720 C.3 1 CYHE 0.0000
7 H7 0.4172 0.9377 -0.4056 H 1 CYHE 0.0000
8 H8 -1.0445 -0.0471 -0.3922 H 1 CYHE 0.0000
9 H9 -0.5687 -0.8390 1.8827 H 1 CYHE 0.0000
10 H10 -0.5313 0.9114 1.8654 H 1 CYHE 0.0000
11 F11 1.3145 -0.1341 3.4169 F 1 CYHE -0.3400
12 H12 1.9222 0.9402 1.8657 H 1 CYHE 0.0000
13 H13 1.8519 -2.1171 1.9151 H 1 CYHE 0.0000
14 F14 3.5176 -1.0422 1.9064 F 1 CYHE -0.3400
15 H15 2.7355 -2.0892 -0.3738 H 1 CYHE 0.0000
16 H16 2.7644 -0.3387 -0.4034 H 1 CYHE 0.0000
17 H17 0.2753 -2.1164 -0.3070 H 1 CYHE 0.0000
18 H18 0.8139 -1.1321 -1.6663 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,2-difluorocyclohexane, diequatorial
@MOLECULE
HL16B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0223 -0.0129 -0.0314 C.3 1 CYHE 0.0000
2 C2 0.0031 0.0272 1.4967 C.3 1 CYHE 0.0000
3 C3 1.4243 0.0117 2.0732 C.3 1 CYHE 0.2900
4 C4 2.2837 -1.1215 1.4915 C.3 1 CYHE 0.2900
5 C5 2.2268 -1.1756 -0.0402 C.3 1 CYHE 0.0000
6 C6 0.7985 -1.1735 -0.5856 C.3 1 CYHE 0.0000
7 H7 0.3609 0.9309 -0.4370 H 1 CYHE 0.0000
8 H8 -1.0589 -0.1015 -0.3764 H 1 CYHE 0.0000
9 H9 -0.5500 -0.8400 1.8786 H 1 CYHE 0.0000
10 H10 -0.5420 0.9118 1.8482 H 1 CYHE 0.0000
11 Cl11 2.2168 1.5992 1.7624 CL 1 CYHE -0.2900
12 H12 1.3726 -0.0716 3.1643 H 1 CYHE 0.0000
13 H13 3.3254 -1.0123 1.8125 H 1 CYHE 0.0000
14 Cl14 1.7486 -2.7023 2.1695 CL 1 CYHE -0.2900
15 H15 2.7583 -2.0605 -0.4111 H 1 CYHE 0.0000
16 H16 2.7594 -0.3089 -0.4514 H 1 CYHE 0.0000
17 H17 0.3029 -2.1202 -0.3404 H 1 CYHE 0.0000
18 H18 0.8263 -1.1113 -1.6796 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,2-dichlorocyclohexane, diaxial
@MOLECULE
HL16A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0254 0.0049 -0.0538 C.3 1 CYHE 0.0000
2 C2 -0.0278 0.0224 1.4720 C.3 1 CYHE 0.0000
3 C3 1.3943 0.0015 2.0420 C.3 1 CYHE 0.2900
4 C4 2.2059 -1.1803 1.4852 C.3 1 CYHE 0.2900
5 C5 2.1867 -1.2008 -0.0468 C.3 1 CYHE 0.0000
6 C6 0.7626 -1.1828 -0.5944 C.3 1 CYHE 0.0000
7 H7 0.4115 0.9380 -0.4303 H 1 CYHE 0.0000
8 H8 -1.0561 -0.0378 -0.4233 H 1 CYHE 0.0000
9 H9 -0.5927 -0.8461 1.8355 H 1 CYHE 0.0000
10 H10 -0.5606 0.9159 1.8198 H 1 CYHE 0.0000
11 Cl11 1.2842 -0.0635 3.8322 CL 1 CYHE -0.2900
12 H12 1.8922 0.9473 1.7972 H 1 CYHE 0.0000
13 H13 1.7979 -2.1262 1.8611 H 1 CYHE 0.0000
14 Cl14 3.9155 -1.1159 2.0278 CL 1 CYHE -0.2900
15 H15 2.7030 -2.0943 -0.4186 H 1 CYHE 0.0000
16 H16 2.7296 -0.3323 -0.4424 H 1 CYHE 0.0000
17 H17 0.2538 -2.1159 -0.3229 H 1 CYHE 0.0000
18 H18 0.7894 -1.1398 -1.6890 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,2-dichlorocyclohexane, diequatorial
@MOLECULE
HL17B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0161 -0.0037 -0.0457 C.3 1 CYHE 0.0000
2 C2 -0.0071 0.0385 1.4813 C.3 1 CYHE 0.0000
3 C3 1.3972 -0.0221 2.0846 C.3 1 CYHE 0.2300
4 C4 2.3036 -1.0869 1.4689 C.3 1 CYHE 0.2300
5 C5 2.2159 -1.1875 -0.0549 C.3 1 CYHE 0.0000
6 C6 0.7828 -1.1840 -0.5839 C.3 1 CYHE 0.0000
7 H7 0.3919 0.9298 -0.4505 H 1 CYHE 0.0000
8 H8 -1.0508 -0.0710 -0.4012 H 1 CYHE 0.0000
9 H9 -0.5853 -0.8181 1.8507 H 1 CYHE 0.0000
10 H10 -0.5410 0.9338 1.8223 H 1 CYHE 0.0000
11 Br11 2.2589 1.7414 1.8835 BR 1 CYHE -0.2300
12 H12 1.3252 -0.1380 3.1720 H 1 CYHE 0.0000
13 H13 3.3483 -0.9449 1.7681 H 1 CYHE 0.0000
14 Br14 1.8522 -2.8394 2.2548 BR 1 CYHE -0.2300
15 H15 2.7341 -2.0833 -0.4183 H 1 CYHE 0.0000
16 H16 2.7450 -0.3322 -0.4944 H 1 CYHE 0.0000
17 H17 0.2797 -2.1200 -0.3145 H 1 CYHE 0.0000
18 H18 0.7999 -1.1439 -1.6792 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,2-dibromocyclohexane, diaxial
@MOLECULE
HL17A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0234 0.0154 -0.0747 C.3 1 CYHE 0.0000
2 C2 -0.0318 0.0411 1.4499 C.3 1 CYHE 0.0000
3 C3 1.3848 -0.0047 2.0291 C.3 1 CYHE 0.2300
4 C4 2.1976 -1.1739 1.4715 C.3 1 CYHE 0.2300
5 C5 2.1674 -1.2195 -0.0587 C.3 1 CYHE 0.0000
6 C6 0.7420 -1.1935 -0.5999 C.3 1 CYHE 0.0000
7 H7 0.4341 0.9366 -0.4557 H 1 CYHE 0.0000
8 H8 -1.0532 -0.0095 -0.4485 H 1 CYHE 0.0000
9 H9 -0.6195 -0.8130 1.8124 H 1 CYHE 0.0000
10 H10 -0.5521 0.9435 1.7941 H 1 CYHE 0.0000
11 Br11 1.2053 -0.1566 3.9843 BR 1 CYHE -0.2300
12 H12 1.8899 0.9533 1.8600 H 1 CYHE 0.0000
13 H13 1.8579 -2.1319 1.8816 H 1 CYHE 0.0000
14 Br14 4.0863 -1.0224 2.0081 BR 1 CYHE -0.2300
15 H15 2.6758 -2.1219 -0.4203 H 1 CYHE 0.0000
16 H16 2.7173 -0.3653 -0.4763 H 1 CYHE 0.0000
17 H17 0.2218 -2.1147 -0.3104 H 1 CYHE 0.0000
18 H18 0.7642 -1.1685 -1.6952 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,2-dibromocyclohexane, diequatorial
@MOLECULE
HL18B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0011 0.0127 -0.0004 C.3 1 CYHE 0.0000
2 C2 -0.0104 -0.0088 1.5281 C.3 1 CYHE 0.0000
3 C3 1.4018 -0.0445 2.0981 C.3 1 CYHE 0.3400
4 C4 2.2280 -1.1905 1.5283 C.3 1 CYHE 0.0000
5 C5 2.2395 -1.1690 -0.0001 C.3 1 CYHE 0.0000
6 C6 0.8273 -1.1333 -0.5701 C.3 1 CYHE 0.3400
7 H7 0.4070 0.9690 -0.3511 H 1 CYHE 0.0000
8 H8 -1.0302 -0.0614 -0.3630 H 1 CYHE 0.0000
9 H9 -0.5712 -0.8834 1.8788 H 1 CYHE 0.0000
10 H10 -0.5310 0.8847 1.8905 H 1 CYHE 0.0000
11 H11 1.3708 -0.1031 3.1906 H 1 CYHE 0.0000
12 F12 2.0202 1.1269 1.7727 F 1 CYHE -0.3400
13 H13 1.8220 -2.1468 1.8791 H 1 CYHE 0.0000
14 H14 3.2593 -1.1164 1.8909 H 1 CYHE 0.0000
15 H15 2.7601 -2.0624 -0.3626 H 1 CYHE 0.0000
16 H16 2.8003 -0.2944 -0.3508 H 1 CYHE 0.0000
17 F17 0.2089 -2.3046 -0.2447 F 1 CYHE -0.3400
18 H18 0.8583 -1.0747 -1.6626 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,4-difluorocyclohexane, diaxial
@MOLECULE
HL18A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0112 -0.0165 0.0023 C.3 1 CYHE 0.0000
2 C2 0.0068 0.0179 1.5254 C.3 1 CYHE 0.0000
3 C3 1.4311 0.0111 2.0680 C.3 1 CYHE 0.3400
4 C4 2.2403 -1.1612 1.5257 C.3 1 CYHE 0.0000
5 C5 2.2223 -1.1957 0.0025 C.3 1 CYHE 0.0000
6 C6 0.7979 -1.1889 -0.5401 C.3 1 CYHE 0.3400
7 H7 0.3933 0.9215 -0.3981 H 1 CYHE 0.0000
8 H8 -1.0425 -0.0813 -0.3628 H 1 CYHE 0.0000
9 H9 -0.5396 -0.8452 1.9258 H 1 CYHE 0.0000
10 H10 -0.5215 0.9061 1.8903 H 1 CYHE 0.0000
11 F11 1.3777 -0.0899 3.4232 F 1 CYHE -0.3400
12 H12 1.9303 0.9566 1.8283 H 1 CYHE 0.0000
13 H13 1.8358 -2.0993 1.9260 H 1 CYHE 0.0000
14 H14 3.2716 -1.0964 1.8907 H 1 CYHE 0.0000
15 H15 2.7506 -2.0838 -0.3623 H 1 CYHE 0.0000
16 H16 2.7687 -0.3326 -0.3978 H 1 CYHE 0.0000
17 H17 0.2987 -2.1344 -0.3003 H 1 CYHE 0.0000
18 F18 0.8514 -1.0878 -1.8952 F 1 CYHE -0.3400
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,4-difluorocyclohexane, diequatorial
@MOLECULE
HL19B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0041 0.0055 -0.0022 C.3 1 CYHE 0.0000
2 C2 -0.0075 -0.0008 1.5299 C.3 1 CYHE 0.0000
3 C3 1.3992 -0.0500 2.1314 C.3 1 CYHE 0.2900
4 C4 2.2334 -1.1839 1.5301 C.3 1 CYHE 0.0000
5 C5 2.2369 -1.1776 -0.0020 C.3 1 CYHE 0.0000
6 C6 0.8302 -1.1284 -0.6035 C.3 1 CYHE 0.2900
7 H7 0.3968 0.9631 -0.3570 H 1 CYHE 0.0000
8 H8 -1.0367 -0.0440 -0.3689 H 1 CYHE 0.0000
9 H9 -0.5722 -0.8719 1.8846 H 1 CYHE 0.0000
10 H10 -0.5492 0.8798 1.8965 H 1 CYHE 0.0000
11 H11 1.3285 -0.1837 3.2158 H 1 CYHE 0.0000
12 Cl12 2.2288 1.5214 1.8865 CL 1 CYHE -0.2900
13 H13 1.8326 -2.1415 1.8849 H 1 CYHE 0.0000
14 H14 3.2660 -1.1344 1.8969 H 1 CYHE 0.0000
15 H15 2.7786 -2.0582 -0.3685 H 1 CYHE 0.0000
16 H16 2.8016 -0.3065 -0.3567 H 1 CYHE 0.0000
17 Cl17 0.0005 -2.6998 -0.3585 CL 1 CYHE -0.2900
18 H18 0.9009 -0.9947 -1.6879 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,4-dichlorocyclohexane, diaxial
@MOLECULE
HL19A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0125 -0.0162 -0.0004 C.3 1 CYHE 0.0000
2 C2 0.0055 0.0184 1.5281 C.3 1 CYHE 0.0000
3 C3 1.4369 0.0215 2.0666 C.3 1 CYHE 0.2900
4 C4 2.2419 -1.1622 1.5283 C.3 1 CYHE 0.0000
5 C5 2.2238 -1.1968 -0.0001 C.3 1 CYHE 0.0000
6 C6 0.7924 -1.1999 -0.5386 C.3 1 CYHE 0.2900
7 H7 0.3983 0.9271 -0.3833 H 1 CYHE 0.0000
8 H8 -1.0511 -0.0756 -0.3476 H 1 CYHE 0.0000
9 H9 -0.5417 -0.8528 1.9110 H 1 CYHE 0.0000
10 H10 -0.5312 0.9096 1.8751 H 1 CYHE 0.0000
11 Cl11 1.4121 -0.0252 3.8508 CL 1 CYHE -0.2900
12 H12 1.9315 0.9583 1.7855 H 1 CYHE 0.0000
13 H13 1.8311 -2.1056 1.9113 H 1 CYHE 0.0000
14 H14 3.2805 -1.1028 1.8756 H 1 CYHE 0.0000
15 H15 2.7606 -2.0880 -0.3472 H 1 CYHE 0.0000
16 H16 2.7711 -0.3256 -0.3831 H 1 CYHE 0.0000
17 H17 0.2978 -2.1367 -0.2576 H 1 CYHE 0.0000
18 Cl18 0.8172 -1.1532 -2.3229 CL 1 CYHE -0.2900
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,4-dichlorocyclohexane, diequatorual
@MOLECULE
HL20B
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0136 0.0013 -0.0020 C.3 1 CYHE 0.0000
2 C2 -0.0095 0.0095 1.5297 C.3 1 CYHE 0.0000
3 C3 1.3867 -0.0736 2.1382 C.3 1 CYHE 0.2300
4 C4 2.2430 -1.1797 1.5300 C.3 1 CYHE 0.0000
5 C5 2.2388 -1.1879 -0.0018 C.3 1 CYHE 0.0000
6 C6 0.8426 -1.1048 -0.6103 C.3 1 CYHE 0.2300
7 H7 0.3646 0.9669 -0.3601 H 1 CYHE 0.0000
8 H8 -1.0489 -0.0669 -0.3583 H 1 CYHE 0.0000
9 H9 -0.5935 -0.8475 1.8878 H 1 CYHE 0.0000
10 H10 -0.5372 0.9028 1.8858 H 1 CYHE 0.0000
11 H11 1.3116 -0.2157 3.2217 H 1 CYHE 0.0000
12 Br12 2.2988 1.6539 1.9566 BR 1 CYHE -0.2300
13 H13 1.8647 -2.1454 1.8880 H 1 CYHE 0.0000
14 H14 3.2783 -1.1115 1.8862 H 1 CYHE 0.0000
15 H15 2.7666 -2.0812 -0.3578 H 1 CYHE 0.0000
16 H16 2.8229 -0.3309 -0.3598 H 1 CYHE 0.0000
17 Br17 -0.0694 -2.8323 -0.4287 BR 1 CYHE -0.2300
18 H18 0.9178 -0.9627 -1.6938 H 1 CYHE 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,4-dibromocyclohexane, diaxial
@MOLECULE
HL20A
18 18 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0177 -0.0228 0.0001 C.3 1 CYHE 0.0000
2 C2 0.0081 0.0264 1.5276 C.3 1 CYHE 0.0000
3 C3 1.4409 0.0289 2.0536 C.3 1 CYHE 0.2300
4 C4 2.2470 -1.1556 1.5279 C.3 1 CYHE 0.0000
5 C5 2.2212 -1.2048 0.0003 C.3 1 CYHE 0.0000
6 C6 0.7885 -1.2073 -0.5256 C.3 1 CYHE 0.2300
7 H7 0.3850 0.9194 -0.3945 H 1 CYHE 0.0000
8 H8 -1.0571 -0.0859 -0.3443 H 1 CYHE 0.0000
9 H9 -0.5428 -0.8376 1.9221 H 1 CYHE 0.0000
10 H10 -0.5261 0.9204 1.8718 H 1 CYHE 0.0000
11 Br11 1.4095 -0.0301 4.0063 BR 1 CYHE -0.2300
12 H12 1.9382 0.9709 1.7971 H 1 CYHE 0.0000
13 H13 1.8443 -2.0979 1.9224 H 1 CYHE 0.0000
14 H14 3.2865 -1.0925 1.8722 H 1 CYHE 0.0000
15 H15 2.7555 -2.0988 -0.3438 H 1 CYHE 0.0000
16 H16 2.7722 -0.3408 -0.3942 H 1 CYHE 0.0000
17 H17 0.2911 -2.1493 -0.2692 H 1 CYHE 0.0000
18 Br18 0.8199 -1.1483 -2.4784 BR 1 CYHE -0.2300
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@SUBSTRUCTURE
1 CYHE 1
@COMMENT
COMMENT 1,4-dibromocyclohexane, diequatorial
@MOLECULE
NH11A
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 H1 0.0232 0.0019 -0.0214 H 1 ETHA 0.0000
2 C2 0.0074 0.0172 1.0730 C.3 1 ETHA 0.2700
3 C3 1.4292 0.0063 1.6062 C.3 1 ETHA 0.0000
4 H4 -0.5241 -0.8778 1.4131 H 1 ETHA 0.0000
5 N5 -0.6974 1.2083 1.5281 N.3 1 ETHA -0.9900
6 H6 -1.6635 1.1736 1.2057 H 1 ETHA 0.3600
7 H7 1.9571 -0.8860 1.2548 H 1 ETHA 0.0000
8 H8 1.9873 0.8846 1.2644 H 1 ETHA 0.0000
9 H9 1.4428 -0.0037 2.7013 H 1 ETHA 0.0000
10 H10 -0.7362 1.2169 2.5466 H 1 ETHA 0.3600
@BOND
1 1 2 1
2 2 5 1
3 2 4 1
4 2 3 1
5 3 9 1
6 3 8 1
7 3 7 1
8 5 10 1
9 5 6 1
@SUBSTRUCTURE
1 ETHA 1
@COMMENT
COMMENT ETHYLAMINE, C-C-N-lp gauche
@MOLECULE
NH11B
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 H1 0.0028 -0.0197 -0.0191 H 1 ETHA 0.0000
2 C2 -0.0154 -0.0206 1.0756 C.3 1 ETHA 0.2700
3 C3 1.4039 0.0222 1.6157 C.3 1 ETHA 0.0000
4 H4 -0.5072 -0.9453 1.3945 H 1 ETHA 0.0000
5 N5 -0.7915 1.1213 1.5432 N.3 1 ETHA -0.9900
6 H6 -0.8018 1.1328 2.5626 H 1 ETHA 0.3600
7 H7 1.9710 -0.8418 1.2546 H 1 ETHA 0.0000
8 H8 1.9253 0.9282 1.2890 H 1 ETHA 0.0000
9 H9 1.4125 -0.0025 2.7105 H 1 ETHA 0.0000
10 H10 -0.3317 1.9859 1.2596 H 1 ETHA 0.3600
@BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 2 5 1
5 3 7 1
6 3 8 1
7 3 9 1
8 5 6 1
9 5 10 1
@SUBSTRUCTURE
1 ETHA 1
@COMMENT
COMMENT ETHYLAMINE, C-C-N-LP ANTI
@MOLECULE
NH24A
20 20 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.0326 0.0258 0.0380 N.3 1 AXPI -0.9000
2 C2 0.0537 0.1027 1.4958 C.3 1 AXPI 0.2700
3 C3 1.4997 0.0853 1.9834 C.3 1 AXPI 0.0000
4 C4 2.2508 -1.1298 1.4519 C.3 1 AXPI 0.0000
5 C5 2.1131 -1.2161 -0.0652 C.3 1 AXPI 0.0000
6 C6 0.6514 -1.1424 -0.5313 C.3 1 AXPI 0.2700
7 H7 -1.0127 0.0212 -0.2429 H 1 AXPI 0.3600
8 H8 -0.5123 -0.7138 1.9586 H 1 AXPI 0.0000
9 H9 -0.4197 1.0347 1.8245 H 1 AXPI 0.0000
10 H10 1.5219 0.0842 3.0790 H 1 AXPI 0.0000
11 H11 2.0087 1.0004 1.6550 H 1 AXPI 0.0000
12 H12 1.8575 -2.0411 1.9172 H 1 AXPI 0.0000
13 H13 3.3093 -1.0637 1.7270 H 1 AXPI 0.0000
14 H14 2.5834 -2.1381 -0.4268 H 1 AXPI 0.0000
15 H15 2.6712 -0.3842 -0.5152 H 1 AXPI 0.0000
16 C16 -0.1115 -2.4439 -0.2669 C.3 1 AXPI 0.0000
17 H17 0.6655 -1.0021 -1.6194 H 1 AXPI 0.0000
18 H1 -1.1378 -2.3764 -0.6444 H 1 AXPI 0.0000
19 H2 0.3733 -3.2805 -0.7821 H 1 AXPI 0.0000
20 H3 -0.1606 -2.6948 0.7969 H 1 AXPI 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 8 1
6 2 9 1
7 3 4 1
8 3 10 1
9 3 11 1
10 4 5 1
11 4 12 1
12 4 13 1
13 5 6 1
14 5 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 16 18 1
19 16 19 1
20 16 20 1
@SUBSTRUCTURE
1 AXPI 1
@COMMENT
COMMENT 2-methylpiperidine, Me axial, N-H equatorial
@MOLECULE
NH24B
20 20 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.0538 -0.0233 0.0878 N.3 1 AXPI -0.9000
2 C2 0.0172 0.0313 1.5481 C.3 1 AXPI 0.2700
3 C3 1.4630 0.0140 2.0384 C.3 1 AXPI 0.0000
4 C4 2.2158 -1.1962 1.4963 C.3 1 AXPI 0.0000
5 C5 2.0705 -1.2820 -0.0206 C.3 1 AXPI 0.0000
6 C6 0.5956 -1.2291 -0.4417 C.3 1 AXPI 0.2700
7 H7 -1.0312 -0.0062 -0.2026 H 1 AXPI 0.3600
8 H8 -0.5419 -0.8057 1.9840 H 1 AXPI 0.0000
9 H9 -0.4665 0.9522 1.8916 H 1 AXPI 0.0000
10 H10 1.4835 0.0025 3.1339 H 1 AXPI 0.0000
11 H11 1.9708 0.9327 1.7184 H 1 AXPI 0.0000
12 H12 1.8177 -2.1102 1.9540 H 1 AXPI 0.0000
13 H13 3.2748 -1.1338 1.7696 H 1 AXPI 0.0000
14 H14 2.5305 -2.2112 -0.3773 H 1 AXPI 0.0000
15 H15 2.6251 -0.4548 -0.4830 H 1 AXPI 0.0000
16 H16 0.0772 -2.1169 -0.0563 H 1 AXPI 0.0000
17 C17 0.4727 -1.2350 -1.9643 C.3 1 AXPI 0.0000
18 H1 0.9610 -0.3617 -2.4114 H 1 AXPI 0.0000
19 H2 0.9380 -2.1328 -2.3854 H 1 AXPI 0.0000
20 H3 -0.5783 -1.2302 -2.2741 H 1 AXPI 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 8 1
6 2 9 1
7 3 4 1
8 3 10 1
9 3 11 1
10 4 5 1
11 4 12 1
12 4 13 1
13 5 6 1
14 5 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 17 18 1
19 17 19 1
20 17 20 1
@SUBSTRUCTURE
1 AXPI 1
@COMMENT
COMMENT 2-methylpiperidine, Me equatorial, N-H equatorial
@MOLECULE
NH25A
20 20 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.1279 -0.0487 0.0517 N.3 1 AXPI -0.9000
2 C2 -0.0691 -0.0138 1.5134 C.3 1 AXPI 0.2700
3 C3 1.3711 -0.0380 2.0208 C.3 1 AXPI 0.0000
4 C4 2.1415 -1.2309 1.4579 C.3 1 AXPI 0.0000
5 C5 2.0081 -1.3303 -0.0686 C.3 1 AXPI 0.0000
6 C6 0.5288 -1.2463 -0.4767 C.3 1 AXPI 0.2700
7 H7 -1.1034 -0.0426 -0.2448 H 1 AXPI 0.3600
8 H8 -0.6316 -0.8573 1.9321 H 1 AXPI 0.0000
9 H9 -0.5577 0.9013 1.8656 H 1 AXPI 0.0000
10 H10 1.3745 -0.0835 3.1160 H 1 AXPI 0.0000
11 H11 1.8765 0.8952 1.7442 H 1 AXPI 0.0000
12 H12 1.7431 -2.1497 1.9074 H 1 AXPI 0.0000
13 H13 3.1955 -1.1693 1.7524 H 1 AXPI 0.0000
14 H14 2.3944 -2.3093 -0.3802 H 1 AXPI 0.0000
15 C15 2.8507 -0.2651 -0.7776 C.3 1 AXPI 0.0000
16 H16 -0.0033 -2.1411 -0.1295 H 1 AXPI 0.0000
17 H17 0.4480 -1.2394 -1.5698 H 1 AXPI 0.0000
18 H1 3.9044 -0.3552 -0.4928 H 1 AXPI 0.0000
19 H2 2.7892 -0.3892 -1.8642 H 1 AXPI 0.0000
20 H3 2.5241 0.7519 -0.5397 H 1 AXPI 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 8 1
6 2 9 1
7 3 4 1
8 3 10 1
9 3 11 1
10 4 5 1
11 4 12 1
12 4 13 1
13 5 6 1
14 5 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 15 18 1
19 15 19 1
20 15 20 1
@SUBSTRUCTURE
1 AXPI 1
@COMMENT
COMMENT 3-methylpiperidine, Me axial, N-H equatorial
@MOLECULE
NH25B
20 20 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.1117 0.0417 0.0415 N.3 1 AXPI -0.9000
2 C2 -0.0512 0.0637 1.5029 C.3 1 AXPI 0.2700
3 C3 1.3918 0.0538 2.0011 C.3 1 AXPI 0.0000
4 C4 2.1623 -1.1386 1.4415 C.3 1 AXPI 0.0000
5 C5 2.0350 -1.1939 -0.0858 C.3 1 AXPI 0.0000
6 C6 0.5586 -1.1397 -0.5051 C.3 1 AXPI 0.2700
7 H7 -1.0875 0.0410 -0.2543 H 1 AXPI 0.3600
8 H8 -0.6014 -0.7906 1.9159 H 1 AXPI 0.0000
9 H9 -0.5492 0.9701 1.8643 H 1 AXPI 0.0000
10 H10 1.4057 0.0216 3.0964 H 1 AXPI 0.0000
11 H11 1.8914 0.9840 1.7021 H 1 AXPI 0.0000
12 H12 1.7695 -2.0627 1.8847 H 1 AXPI 0.0000
13 H13 3.2166 -1.0668 1.7330 H 1 AXPI 0.0000
14 C14 2.7103 -2.4468 -0.6396 C.3 1 AXPI 0.0000
15 H15 2.5494 -0.3194 -0.5076 H 1 AXPI 0.0000
16 H16 0.0314 -2.0481 -0.1866 H 1 AXPI 0.0000
17 H17 0.4922 -1.1006 -1.5984 H 1 AXPI 0.0000
18 H1 2.2383 -3.3574 -0.2551 H 1 AXPI 0.0000
19 H2 2.6490 -2.4695 -1.7327 H 1 AXPI 0.0000
20 H3 3.7694 -2.4713 -0.3624 H 1 AXPI 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 8 1
6 2 9 1
7 3 4 1
8 3 10 1
9 3 11 1
10 4 5 1
11 4 12 1
12 4 13 1
13 5 6 1
14 5 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 14 18 1
19 14 19 1
20 14 20 1
@SUBSTRUCTURE
1 AXPI 1
@COMMENT
COMMENT 3-methylpiperidine, Me equatorial, N-H equatorial
@MOLECULE
NH26A
20 20 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.0698 0.0628 -0.0591 N.3 1 AXPI -0.9000
2 C2 -0.0203 0.0969 1.4021 C.3 1 AXPI 0.2700
3 C3 1.4198 0.0623 1.9144 C.3 1 AXPI 0.0000
4 C4 2.2117 -1.1338 1.3683 C.3 1 AXPI 0.0000
5 C5 2.0460 -1.2130 -0.1556 C.3 1 AXPI 0.0000
6 C6 0.5832 -1.1321 -0.5927 C.3 1 AXPI 0.2700
7 H7 -1.0427 0.0795 -0.3638 H 1 AXPI 0.3600
8 H8 -0.6014 -0.7330 1.8207 H 1 AXPI 0.0000
9 H9 -0.4975 1.0207 1.7476 H 1 AXPI 0.0000
10 H10 1.4225 0.0541 3.0107 H 1 AXPI 0.0000
11 H11 1.9258 0.9880 1.6090 H 1 AXPI 0.0000
12 C12 1.8039 -2.4420 2.0509 C.3 1 AXPI 0.0000
13 H13 3.2744 -0.9735 1.5910 H 1 AXPI 0.0000
14 H14 2.4973 -2.1345 -0.5418 H 1 AXPI 0.0000
15 H15 2.5980 -0.3810 -0.6130 H 1 AXPI 0.0000
16 H16 0.0363 -2.0316 -0.2871 H 1 AXPI 0.0000
17 H17 0.5416 -1.0953 -1.6869 H 1 AXPI 0.0000
18 H1 0.7515 -2.6896 1.8850 H 1 AXPI 0.0000
19 H2 2.4068 -3.2754 1.6747 H 1 AXPI 0.0000
20 H3 1.9659 -2.3775 3.1322 H 1 AXPI 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 8 1
6 2 9 1
7 3 4 1
8 3 10 1
9 3 11 1
10 4 5 1
11 4 12 1
12 4 13 1
13 5 6 1
14 5 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 12 18 1
19 12 19 1
20 12 20 1
@SUBSTRUCTURE
1 AXPI 1
@COMMENT
COMMENT 4-methylpiperidine, Me axial, N-H equatorial
@MOLECULE
NH26B
20 20 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -0.1293 0.0005 -0.0379 N.3 1 AXPI -0.9000
2 C2 -0.0819 0.0288 1.4239 C.3 1 AXPI 0.2700
3 C3 1.3567 -0.0069 1.9378 C.3 1 AXPI 0.0000
4 C4 2.1108 -1.2266 1.3944 C.3 1 AXPI 0.0000
5 C5 1.9846 -1.2777 -0.1330 C.3 1 AXPI 0.0000
6 C6 0.5230 -1.1954 -0.5710 C.3 1 AXPI 0.2700
7 H7 -1.1020 0.0172 -0.3431 H 1 AXPI 0.3600
8 H8 -0.6531 -0.8119 1.8362 H 1 AXPI 0.0000
9 H9 -0.5651 0.9469 1.7757 H 1 AXPI 0.0000
10 H10 1.3514 -0.0281 3.0341 H 1 AXPI 0.0000
11 H11 1.8723 0.9157 1.6401 H 1 AXPI 0.0000
12 H12 1.6500 -2.1324 1.8106 H 1 AXPI 0.0000
13 C13 3.5752 -1.2022 1.8235 C.3 1 AXPI 0.0000
14 H14 2.4274 -2.2056 -0.5142 H 1 AXPI 0.0000
15 H15 2.5466 -0.4488 -0.5835 H 1 AXPI 0.0000
16 H16 -0.0195 -2.0943 -0.2534 H 1 AXPI 0.0000
17 H17 0.4782 -1.1647 -1.6651 H 1 AXPI 0.0000
18 H1 3.6591 -1.1920 2.9153 H 1 AXPI 0.0000
19 H2 4.1021 -2.0884 1.4545 H 1 AXPI 0.0000
20 H3 4.0902 -0.3166 1.4361 H 1 AXPI 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 8 1
6 2 9 1
7 3 4 1
8 3 10 1
9 3 11 1
10 4 5 1
11 4 12 1
12 4 13 1
13 5 6 1
14 5 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 13 18 1
19 13 19 1
20 13 20 1
@SUBSTRUCTURE
1 AXPI 1
@COMMENT
COMMENT 4-methylpiperidine, Me equatorial, N-H equatorial
@MOLECULE
NH27A
26 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0511 0.0766 -0.0623 C.3 1 CYCX 0.0000
2 C2 -0.0189 0.1176 1.4636 C.3 1 CYCX 0.0000
3 C3 1.4157 0.0933 1.9938 C.3 1 CYCX 0.0000
4 C4 2.2068 -1.1412 1.4950 C.3 1 CYCX 0.2700
5 C5 2.1998 -1.0690 -0.0520 C.3 1 CYCX 0.0000
6 C6 0.7828 -1.0706 -0.6279 C.3 1 CYCX 0.0000
7 N7 1.6676 -2.4264 2.0184 N.3 1 CYCX -0.8100
8 H8 -1.0868 -0.0114 -0.4093 H 1 CYCX 0.0000
9 H9 -0.5229 1.0259 1.8133 H 1 CYCX 0.0000
10 H10 1.9313 1.0022 1.6544 H 1 CYCX 0.0000
11 H11 2.7047 -0.1441 -0.3633 H 1 CYCX 0.0000
12 H12 0.8311 -0.9809 -1.7191 H 1 CYCX 0.0000
13 C13 1.6653 -2.4694 3.4859 C.3 1 CYCX 0.2700
14 C14 2.4185 -3.5857 1.5210 C.3 1 CYCX 0.2700
15 H15 0.3342 1.0264 -0.4542 H 1 CYCX 0.0000
16 H16 -0.5830 -0.7315 1.8669 H 1 CYCX 0.0000
17 H17 1.4123 0.1588 3.0864 H 1 CYCX 0.0000
18 H18 3.2469 -1.0322 1.8318 H 1 CYCX 0.0000
19 H19 2.7865 -1.8779 -0.4987 H 1 CYCX 0.0000
20 H20 0.2902 -2.0257 -0.4112 H 1 CYCX 0.0000
21 H1 0.9550 -1.7524 3.9075 H 1 CYCX 0.0000
22 H2 1.3297 -3.4494 3.8459 H 1 CYCX 0.0000
23 H3 2.6591 -2.2750 3.9048 H 1 CYCX 0.0000
24 H4 3.4896 -3.5060 1.7379 H 1 CYCX 0.0000
25 H5 2.0474 -4.5130 1.9736 H 1 CYCX 0.0000
26 H6 2.2826 -3.7201 0.4441 H 1 CYCX 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 8 1
4 1 15 1
5 2 3 1
6 2 9 1
7 2 16 1
8 3 4 1
9 3 10 1
10 3 17 1
11 4 5 1
12 4 7 1
13 4 18 1
14 5 6 1
15 5 11 1
16 5 19 1
17 6 12 1
18 6 20 1
19 7 13 1
20 7 14 1
21 13 21 1
22 13 22 1
23 13 23 1
24 14 24 1
25 14 25 1
26 14 26 1
@SUBSTRUCTURE
1 CYCX 1
@COMMENT
COMMENT N,N-dimethylcyclohexane, axial Cs
@MOLECULE
NH27B
26 26 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.1879 -0.0798 -0.0819 C.3 1 CYCX 0.0000
2 C2 -0.1116 0.1187 1.4284 C.3 1 CYCX 0.0000
3 C3 1.3341 0.2491 1.9098 C.3 1 CYCX 0.0000
4 C4 2.1852 -0.9590 1.4690 C.3 1 CYCX 0.2700
5 C5 2.1052 -1.1406 -0.0612 C.3 1 CYCX 0.0000
6 C6 0.6573 -1.2655 -0.5358 C.3 1 CYCX 0.0000
7 N7 3.5931 -0.9460 1.9189 N.3 1 CYCX -0.8100
8 H8 -1.2306 -0.2341 -0.3814 H 1 CYCX 0.0000
9 H9 -0.6747 1.0156 1.7102 H 1 CYCX 0.0000
10 H10 1.7493 1.1806 1.5065 H 1 CYCX 0.0000
11 H11 2.5665 -0.2919 -0.5798 H 1 CYCX 0.0000
12 H12 0.6336 -1.3374 -1.6291 H 1 CYCX 0.0000
13 C13 4.3313 0.2730 1.5937 C.3 1 CYCX 0.2700
14 C14 3.7129 -1.2383 3.3482 C.3 1 CYCX 0.2700
15 H15 0.1586 0.8300 -0.5874 H 1 CYCX 0.0000
16 H16 -0.5892 -0.7298 1.9338 H 1 CYCX 0.0000
17 H17 1.3325 0.3425 3.0014 H 1 CYCX 0.0000
18 H18 1.7193 -1.8598 1.8948 H 1 CYCX 0.0000
19 H19 2.6578 -2.0391 -0.3624 H 1 CYCX 0.0000
20 H20 0.2239 -2.1946 -0.1456 H 1 CYCX 0.0000
21 H1 5.3914 0.1482 1.8440 H 1 CYCX 0.0000
22 H2 4.2999 0.4939 0.5229 H 1 CYCX 0.0000
23 H3 3.9628 1.1475 2.1408 H 1 CYCX 0.0000
24 H4 3.2237 -2.1872 3.5949 H 1 CYCX 0.0000
25 H5 4.7664 -1.3540 3.6275 H 1 CYCX 0.0000
26 H6 3.2805 -0.4519 3.9758 H 1 CYCX 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 8 1
4 1 15 1
5 2 3 1
6 2 9 1
7 2 16 1
8 3 4 1
9 3 10 1
10 3 17 1
11 4 5 1
12 4 7 1
13 4 18 1
14 5 6 1
15 5 11 1
16 5 19 1
17 6 12 1
18 6 20 1
19 7 13 1
20 7 14 1
21 13 21 1
22 13 22 1
23 13 23 1
24 14 24 1
25 14 25 1
26 14 26 1
@SUBSTRUCTURE
1 CYCX 1
@COMMENT
COMMENT N,N-dimethylcyclohexane, equatorial C1
@MOLECULE
OH03A
12 11 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0025 -0.0020 0.0130 C.3 1 ANPR 0.0000
2 C2 0.0134 0.0049 1.5310 C.3 1 ANPR 0.0000
3 C3 1.4305 0.0166 2.0863 C.3 1 ANPR 0.2800
4 O4 1.3914 0.0406 3.5068 O.3 1 ANPR -0.6800
5 H5 0.5007 0.8869 -0.3869 H 1 ANPR 0.0000
6 H6 0.5128 -0.8877 -0.3788 H 1 ANPR 0.0000
7 H7 -1.0268 -0.0106 -0.3590 H 1 ANPR 0.0000
8 H8 -0.5245 -0.8724 1.9098 H 1 ANPR 0.0000
9 H9 -0.5345 0.8784 1.9039 H 1 ANPR 0.0000
10 H10 1.9740 0.9046 1.7490 H 1 ANPR 0.0000
11 H11 1.9905 -0.8692 1.7694 H 1 ANPR 0.0000
12 H12 0.9218 -0.7586 3.8005 H 1 ANPR 0.4000
@BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 5 1 1
5 6 1 1
6 7 1 1
7 8 2 1
8 9 2 1
9 10 3 1
10 11 3 1
11 12 4 1
@SUBSTRUCTURE
1 ANPR 1
@COMMENT
COMMENT ANTI-N-PROPANOL (O-C G+; C-C A)
@MOLECULE
OH03C
12 11 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0084 0.0017 0.0048 C.3 1 ANPR 0.0000
2 C2 0.0132 0.0142 1.5266 C.3 1 ANPR 0.0000
3 C3 1.4236 -0.0265 2.1014 C.3 1 ANPR 0.2800
4 O4 2.1614 1.1247 1.7158 O.3 1 ANPR -0.6800
5 H5 0.5071 -0.8932 -0.3807 H 1 ANPR 0.0000
6 H6 0.5167 0.8814 -0.4022 H 1 ANPR 0.0000
7 H7 -1.0204 0.0045 -0.3692 H 1 ANPR 0.0000
8 H8 -0.4978 0.9221 1.8676 H 1 ANPR 0.0000
9 H9 -0.5547 -0.8463 1.8971 H 1 ANPR 0.0000
10 H10 1.3904 -0.0622 3.1950 H 1 ANPR 0.0000
11 H11 1.9632 -0.9116 1.7503 H 1 ANPR 0.0000
12 H12 1.6767 1.9041 2.0369 H 1 ANPR 0.4000
@BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 5 1 1
5 6 1 1
6 7 1 1
7 8 2 1
8 9 2 1
9 10 3 1
10 11 3 1
11 12 4 1
@SUBSTRUCTURE
1 ANPR 1
@COMMENT
COMMENT GAUCHE-N-PROPANOL (O-C G+, C-C G+)
@MOLECULE
RA17A
24 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0473 0.0165 -0.0333 C.3 1 AXMC 0.0000
2 C2 0.0442 0.0547 1.5139 C.3 1 AXMC 0.0000
3 C3 1.4684 0.0093 2.0930 C.3 1 AXMC 0.0000
4 C4 2.3061 -1.1396 1.5361 C.3 1 AXMC 0.0000
5 C5 2.3268 -1.1431 0.0117 C.3 1 AXMC 0.0000
6 C6 0.9186 -1.1279 -0.5784 C.3 1 AXMC 0.0000
7 C7 0.4851 1.3649 -0.6199 C.3 1 AXMC 0.0000
8 H8 -0.9806 -0.1518 -0.3817 H 1 AXMC 0.0000
9 C9 -0.8189 -1.0733 2.0941 C.3 1 AXMC 0.0000
10 H10 -0.4188 0.9957 1.8401 H 1 AXMC 0.0000
11 H11 1.4283 -0.0665 3.1863 H 1 AXMC 0.0000
12 H12 1.9773 0.9559 1.8733 H 1 AXMC 0.0000
13 H13 1.9137 -2.0967 1.8991 H 1 AXMC 0.0000
14 H14 3.3317 -1.0603 1.9149 H 1 AXMC 0.0000
15 H15 2.8618 -2.0313 -0.3440 H 1 AXMC 0.0000
16 H16 2.8911 -0.2751 -0.3487 H 1 AXMC 0.0000
17 H17 0.4333 -2.0868 -0.3584 H 1 AXMC 0.0000
18 H18 0.9829 -1.0647 -1.6714 H 1 AXMC 0.0000
19 H19 1.5053 1.6348 -0.3323 H 1 AXMC 0.0000
20 H20 0.4409 1.3411 -1.7140 H 1 AXMC 0.0000
21 H21 -0.1809 2.1656 -0.2806 H 1 AXMC 0.0000
22 H1 -0.4448 -2.0658 1.8272 H 1 AXMC 0.0000
23 H2 -0.8504 -1.0102 3.1872 H 1 AXMC 0.0000
24 H3 -1.8488 -0.9949 1.7298 H 1 AXMC 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 7 20 1
21 7 21 1
22 9 22 1
23 9 23 1
24 9 24 1
@SUBSTRUCTURE
1 AXMC 1
@COMMENT
COMMENT 1,2-dimethylcyclohexane, diaxial
@MOLECULE
RA17B
24 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0414 0.0026 -0.0083 C.3 1 AXMC 0.0000
2 C2 0.0134 -0.0388 1.5397 C.3 1 AXMC 0.0000
3 C3 1.4420 -0.0791 2.1094 C.3 1 AXMC 0.0000
4 C4 2.2551 -1.2344 1.5353 C.3 1 AXMC 0.0000
5 C5 2.2836 -1.1918 0.0133 C.3 1 AXMC 0.0000
6 C6 0.8747 -1.1628 -0.5693 C.3 1 AXMC 0.0000
7 C7 -1.3610 -0.0362 -0.6221 C.3 1 AXMC 0.0000
8 H8 0.5172 0.9410 -0.3248 H 1 AXMC 0.0000
9 C9 -0.7399 1.1490 2.1452 C.3 1 AXMC 0.0000
10 H10 -0.5023 -0.9560 1.8560 H 1 AXMC 0.0000
11 H11 1.4060 -0.1763 3.2012 H 1 AXMC 0.0000
12 H12 1.9553 0.8666 1.8925 H 1 AXMC 0.0000
13 H13 1.8238 -2.1865 1.8681 H 1 AXMC 0.0000
14 H14 3.2787 -1.1940 1.9246 H 1 AXMC 0.0000
15 H15 2.8230 -2.0653 -0.3699 H 1 AXMC 0.0000
16 H16 2.8356 -0.3041 -0.3190 H 1 AXMC 0.0000
17 H17 0.3745 -2.1155 -0.3524 H 1 AXMC 0.0000
18 H18 0.9419 -1.0821 -1.6610 H 1 AXMC 0.0000
19 H19 -1.9216 -0.9109 -0.2758 H 1 AXMC 0.0000
20 H20 -1.9334 0.8607 -0.3674 H 1 AXMC 0.0000
21 H21 -1.3053 -0.0817 -1.7152 H 1 AXMC 0.0000
22 H1 -0.3242 2.1010 1.7984 H 1 AXMC 0.0000
23 H2 -1.8020 1.1234 1.8842 H 1 AXMC 0.0000
24 H3 -0.6776 1.1316 3.2388 H 1 AXMC 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 7 20 1
21 7 21 1
22 9 22 1
23 9 23 1
24 9 24 1
@SUBSTRUCTURE
1 AXMC 1
@COMMENT
COMMENT 1,2-dimethylcyclohexane, diequatorial
@MOLECULE
RA18A
24 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0682 0.0830 0.0389 C.3 1 AXMC 0.0000
2 C2 -0.0451 0.0704 1.5722 C.3 1 AXMC 0.0000
3 C3 1.3668 0.0737 2.1504 C.3 1 AXMC 0.0000
4 C4 2.1936 -1.0866 1.6047 C.3 1 AXMC 0.0000
5 C5 2.2523 -1.1163 0.0725 C.3 1 AXMC 0.0000
6 C6 0.8508 -1.0004 -0.5501 C.3 1 AXMC 0.0000
7 C7 0.2118 1.4780 -0.5221 C.3 1 AXMC 0.0000
8 H8 -1.0921 -0.1633 -0.2750 H 1 AXMC 0.0000
9 H9 -0.5633 -0.8317 1.9231 H 1 AXMC 0.0000
10 H10 -0.6084 0.9234 1.9690 H 1 AXMC 0.0000
11 H11 1.3093 -0.0069 3.2422 H 1 AXMC 0.0000
12 H12 1.8624 1.0266 1.9355 H 1 AXMC 0.0000
13 H13 1.7494 -2.0270 1.9566 H 1 AXMC 0.0000
14 H14 3.2059 -1.0479 2.0242 H 1 AXMC 0.0000
15 C15 3.2411 -0.0875 -0.4782 C.3 1 AXMC 0.0000
16 H16 2.6506 -2.0976 -0.2208 H 1 AXMC 0.0000
17 H17 0.3496 -1.9658 -0.3900 H 1 AXMC 0.0000
18 H18 0.9257 -0.8861 -1.6385 H 1 AXMC 0.0000
19 H19 1.1462 1.9041 -0.1533 H 1 AXMC 0.0000
20 H20 0.2508 1.4592 -1.6161 H 1 AXMC 0.0000
21 H21 -0.5898 2.1672 -0.2335 H 1 AXMC 0.0000
22 H1 3.0399 0.9254 -0.1258 H 1 AXMC 0.0000
23 H2 4.2601 -0.3392 -0.1633 H 1 AXMC 0.0000
24 H3 3.2282 -0.0796 -1.5730 H 1 AXMC 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 7 20 1
21 7 21 1
22 15 22 1
23 15 23 1
24 15 24 1
@SUBSTRUCTURE
1 AXMC 1
@COMMENT
COMMENT 1,3-dimethylcyclohexane, diaxial
@MOLECULE
RA18B
24 24 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0441 0.0523 0.0252 C.3 1 AXMC 0.0000
2 C2 -0.0584 0.0500 1.5590 C.3 1 AXMC 0.0000
3 C3 1.3551 0.0506 2.1345 C.3 1 AXMC 0.0000
4 C4 2.1850 -1.1094 1.5915 C.3 1 AXMC 0.0000
5 C5 2.2137 -1.1145 0.0579 C.3 1 AXMC 0.0000
6 C6 0.7894 -1.1183 -0.5158 C.3 1 AXMC 0.0000
7 C7 -1.4676 0.0011 -0.5268 C.3 1 AXMC 0.0000
8 H8 0.4155 0.9899 -0.3152 H 1 AXMC 0.0000
9 H9 -0.5971 -0.8328 1.9265 H 1 AXMC 0.0000
10 H10 -0.5996 0.9289 1.9294 H 1 AXMC 0.0000
11 H11 1.3073 -0.0113 3.2275 H 1 AXMC 0.0000
12 H12 1.8489 0.9991 1.8899 H 1 AXMC 0.0000
13 H13 1.7680 -2.0552 1.9608 H 1 AXMC 0.0000
14 H14 3.2062 -1.0380 1.9846 H 1 AXMC 0.0000
15 C15 3.0075 -2.3118 -0.4620 C.3 1 AXMC 0.0000
16 H16 2.7205 -0.2014 -0.2818 H 1 AXMC 0.0000
17 H17 0.2951 -2.0679 -0.2706 H 1 AXMC 0.0000
18 H18 0.8352 -1.0604 -1.6106 H 1 AXMC 0.0000
19 H19 -1.9814 -0.9164 -0.2204 H 1 AXMC 0.0000
20 H20 -2.0539 0.8536 -0.1680 H 1 AXMC 0.0000
21 H21 -1.4610 0.0361 -1.6213 H 1 AXMC 0.0000
22 H1 2.5493 -3.2580 -0.1548 H 1 AXMC 0.0000
23 H2 3.0573 -2.2990 -1.5559 H 1 AXMC 0.0000
24 H3 4.0336 -2.2926 -0.0798 H 1 AXMC 0.0000
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 1
6 2 9 1
7 2 10 1
8 3 4 1
9 3 11 1
10 3 12 1
11 4 5 1
12 4 13 1
13 4 14 1
14 5 6 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 7 20 1
21 7 21 1
22 15 22 1
23 15 23 1
24 15 24 1
@SUBSTRUCTURE
1 AXMC 1
@COMMENT
COMMENT 1,3-dimethylcyclohexane, diequatorial
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