NMPC 468-6-Guaiene (94275)
  -OEChem-11112300543D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.8151    0.6471    0.6476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8715    1.7619    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5300   -0.5714    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.8896   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    1.3482   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.1528   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -0.0494    0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0762   -1.8358    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403   -1.5399    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.1526    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    3.1932    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.3801   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -3.0284   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    0.2979   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.8125    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.5292    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    1.7061    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.8132   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.9153    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    1.5660   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    1.8568   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.6380   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.3655   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0588    1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.0972    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -1.7198   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -1.8441    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -3.2415    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    3.3714   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    3.8939    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    3.4347    1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.7782   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -3.7594    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149   -3.5078   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.7270   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    0.9375   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    0.6355   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.1205    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    0.8693    1.6422 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 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
94275

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
12 -0.28
13 0.14
14 0.14
15 -0.3
3 -0.28
38 0.15
39 0.15
6 0.14
7 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 5 6 rings
7 1 3 4 7 8 9 10 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>
0001704300000001

> <PUBCHEM_MMFF94_ENERGY>
32.3065

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.182

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18191868031342726799
11640471 11 17749394784323775044
12173636 292 18339924788447778277
12202030 40 14763188230438389525
12423570 1 13724023796590057049
12716758 59 18342186535489616614
13027679 85 18195246843929029169
13140716 1 18193842775758759705
13764800 53 18261125070559225531
14614273 12 18259976076597375519
14790565 3 18411710889477572289
14817 1 13034983803694536295
15490181 8 17978227162952445467
15775835 57 18339645512261999945
16945 1 18412265046925186378
18186145 218 18200037226975681008
19868273 325 18194966476626749367
20510252 161 18267024032305059362
20645476 183 17749118806773548462
20671657 1 17477489707407515073
21524375 3 18189620432043642466
22802520 49 18129962108305786590
2334 1 17833834150247345713
23402539 116 18341879827247687364
23419403 2 17199371930633182451
23526113 38 17632859720391763690
23552423 10 17835232347160203809
23557571 272 18199194077829859316
23559900 14 18343301462588461296
2748010 2 18192723253931176611
3071541 236 18260541260044781546
353137 74 18410567358259675553
526903 126 18412821404156913224
53812653 8 18410853218418990585
7364860 26 17619347610969678698
81228 2 18267036130974912986
9709674 26 18273216391841259478

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.06
3.09
1.02
4.37
0.38
0.28
-1.54
1.02
-2.49
-0.38
0.43
-0.06
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.03

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
