NMPC 617-b-Chamigrene (442353)
  -OEChem-12012306303D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1776    0.2649   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6352    0.9331   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.0915    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283    0.3381    1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.0491   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -1.2295   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -1.3802    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -2.0246    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    2.3628    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    1.0518   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.2916    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.7497   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    0.1253    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.8469   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.1933    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.1557    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.5164    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    1.3889    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.1281    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.8632   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    2.1293   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -1.9170    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -1.4814   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.1021    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -3.0565    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    3.0514    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    2.3706    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.7875    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.0994   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.7785   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    1.3960   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.0021    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -1.3852    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.0594   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -1.3505   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -2.8943   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.2725    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    0.1258   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    0.3101    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  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>
442353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
34 0.15
35 0.15
36 0.15
5 0.14
6 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 9 10 hydrophobe
6 1 2 3 6 7 8 rings
6 1 4 5 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006BFF100000003

> <PUBCHEM_MMFF94_ENERGY>
37.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18271238322624316458
10863032 1 17241344562994612124
11471102 22 18409165485060326035
12326174 3 18268446667028235878
12423570 1 11885096830863237388
13134695 92 18193256538466454204
13172582 1 18273207595289132158
13538477 17 17703501207355515783
14142880 1 17118583209096177009
14617773 55 17698419354806430574
14817 1 14978519851522684347
14993402 34 18272937102823443742
15219456 202 18186795847065262997
15490181 7 18268145551081691068
15775835 57 18340206405047230436
15881359 60 18044625742039728486
16945 1 18409158909402098651
17990270 104 18115588140965846466
18175812 5 18187648045949335313
18186145 218 17917713534594051101
20201158 50 18113900407807798187
20511035 2 18260821583970256724
20645477 70 18409445861274865415
21501502 16 18115598036644680869
22344851 341 17912356829854545146
23402539 116 17894899742402063679
23419403 2 17756387570965739564
23559900 14 17313383400958052210
2748010 2 18117852224438843338
276578 36 18342742956807891888
3060560 45 18131079233388527077
3286 77 18410288112423836417
5084963 1 18040148491984237813
528862 383 18341608209231632699
5337951 7 17822013090310024296
57812782 119 18113329800106815131
77492 1 17274812554493492161
81228 2 17258499375323647978

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.71
1.98
1.39
3.77
0.15
-0.17
-0.13
0.66
-1.39
-0.19
-0.02
0.02
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.822

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
