NMPC 906-Curzerene (12305301)
  -OEChem-12012312543D

 36 37  0     1  0  0  0  0  0999 V2000
    2.5802   -1.5717   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.8382    0.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9972    0.5213   -0.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -1.7618    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.3121   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    0.4049   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.9596    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -0.5866    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.4329   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -1.5947    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.6596   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993   -0.5728   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    1.2182   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.3831    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.9695   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.0161   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    0.2721   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -2.2635   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -2.5522    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    1.8080    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    2.0884   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -0.0197    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -0.0432    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.5345    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581   -1.8181    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.8944   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.0187   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    0.3998   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    2.1130   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    3.0236    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    2.5582    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.8716   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.4532   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    2.6289    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -2.5563   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -1.8339   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12305301

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.29
11 -0.18
12 -0.01
13 0.14
14 -0.3
15 0.18
16 -0.3
2 0.14
25 0.15
26 0.15
3 0.14
30 0.15
31 0.15
35 0.15
36 0.15
4 0.18
5 0.18
6 -0.18
7 -0.04
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
5 1 6 7 11 12 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BBC39500000002

> <PUBCHEM_MMFF94_ENERGY>
41.8157

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408322198555347540
10967382 1 18265615373115585868
11206711 2 18337675337748543231
11578080 2 17344612963234811489
12423570 1 14876927661935056843
12491281 212 18338804394540932633
13024252 1 17676492782535571083
13140716 1 18335987476089518496
13380535 76 18337106748561305054
13897977 150 18336265656647192116
14713566 1 18339632348640717033
15442244 35 18265893562653467522
15490181 7 17824813447636635541
15775835 57 18270974538691608186
16945 1 18120089481350709510
18186145 218 18195246611526314532
200 152 18272363221867115334
20510252 161 18339645653995667601
20525323 117 18335986457892151186
21501502 16 18409165515431052004
21524375 3 18045505214151214529
2334 1 18336550503294296004
23388829 49 18194126441105558988
23402539 116 18265603454560403030
23419403 2 16823547826767634589
23557571 272 18200039563173873478
23559900 14 18342732980500936834
25 1 18044941168727788772
2748010 2 18335994116050877094
353137 74 18188761864023763275
528886 8 18338789009873048307
6333449 129 18410575063383434253
69090 78 18338232661738002573
74978 22 18340774728247247678
7832392 63 18338517417932518812
81228 2 18261677085694859161
9709674 26 18409169939290019742
9981440 41 18117549854942233880

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.6
2.48
1.09
3.11
0.34
0.37
1.2
-1.31
-1.03
-0.1
-0.8
-0.11
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.637

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
