NMPC 1482-Sesquithujene (25147318)
  -OEChem-12162311033D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.3017   -0.0675   -0.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5903    0.0128   -0.9338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4152    0.8720   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -1.2971   -0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6210    0.3715    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.4951    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    0.6959    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.0159    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -2.5046    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.7180   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.1974   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    0.4582    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.3783    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    0.6872    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.0013   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.8110   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.6297   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    1.9373   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -1.4956   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    1.2631    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.3942    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    1.0477    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.9068    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526   -0.8871    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -2.4361    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -2.6681   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -3.4063    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514    1.4582   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    1.0828    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477   -0.2153   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.1028   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.0665   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    0.7499    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.5190    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.9676    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -0.1871    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -0.2929   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.8384   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -0.8512   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25147318

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
56
98
72
30
25
31
52
50
6
87
97
47
92
43
55
78
89
90
95
62
29
69
66
82
54
58
70
49
3
75
79
86
24
48
8
13
42
65
80
91
73
84
33
63
74
100
35
51
83
96
99
19
88
76
16
10
64
81
12
40
102
20
11
68
1
37
21
101
27
14
41
93
36
46
5
28
85
53
32
94
22
23
18
44
2
71
39
60
38
77
26
59
9
34
61
67
45
57
15
7
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.19
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
16 0.1
17 0.1
18 0.1
2 -0.06
22 0.15
3 -0.2
33 0.15
4 0.09
5 0.23
6 -0.18
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 9 hydrophobe
3 13 14 15 hydrophobe
4 4 8 11 12 hydrophobe
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
017FB7B600000004

> <PUBCHEM_MMFF94_ENERGY>
30.3045

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18339920519423995304
114248 4 15698277819823237248
12119455 92 18113333098710361035
12251169 10 14490194907688074482
12507560 40 16951115162960776234
12815109 37 8790884077455601920
12916748 109 17988928868296493832
13024252 1 14923936869263765411
13214271 11 17458065980136377211
13675066 3 17385433324727578432
14943859 89 17275105028675680631
15048467 5 18340201900444500189
15309172 13 18261112962972655755
15375462 478 16370729227044546926
15775835 57 18334290963670105010
16945 1 15864647055148132399
18186145 218 18272369767950967260
187816 3 17917990581490790417
200 152 11887955445231486696
20300324 65 16487255469467043017
204376 136 18261114066916634795
20645477 56 18335136518735681620
20645477 70 16343432717868158140
20671657 53 12319736960189548170
21119208 17 16200430269154575116
22079108 93 18272097110399788435
22224240 67 18408046217469361507
23402539 116 17917419951893257324
23557571 272 17916019256000704534
23559900 14 12175607491663885354
366044 4 18410853265611181987
4028521 119 17775002353920613336
474 4 18131067169084063032

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.25
1.42
1.24
9.66
1.13
0.05
-4.12
0.09
-0.59
-0.13
0.08
-0.23
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.86

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
