NMPC 1630-α-Gurjunene (15560276)
  -OEChem-12162312523D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.8540    0.2585   -0.7563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1241    0.4463    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -0.9397   -0.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4334    0.5742   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.8918    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.4735    0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2682   -1.9034   -0.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3143    1.0675   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.8353    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -2.7046    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    1.7652   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.1858    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    1.6866    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -1.9694   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    3.0631   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.5003   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.4538   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -2.5937    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -1.4423    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.5325    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -2.4445    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.7896   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    2.1595   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.7447   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    0.3677    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.6030    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    1.9206    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -3.3554    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -3.3846   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -0.0791   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.1158    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    2.2209    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    2.0889    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -3.0118   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.5484   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.4436   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    3.8111    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    2.9803   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    3.4286   -1.4325 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  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  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 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
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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>
15560276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.06
11 -0.28
13 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 -0.18
5 0.09
6 0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00ED6E5400000001

> <PUBCHEM_MMFF94_ENERGY>
41.9433

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337101276735962213
12382932 28 18408878546985623704
12423570 1 13950831274084356853
12524768 44 18341614750493152815
13140716 1 18409722959141565258
13172582 1 18335408106449926048
13380535 76 18338788017925526423
14817 1 12332200070445281606
15076042 46 17834961145465722784
15490181 8 18267591384330920407
15852999 172 18269254898194942515
161256 15 18052819143955512460
16945 1 17917430886811323528
20510252 161 17838056261986795176
20511035 2 18196641015940494938
20588541 1 18410853218498111668
20871998 184 17764593509252744030
2334 1 18337951293855990394
23419403 2 14454554302898626603
23559900 14 18341908420153570428
241688 4 17836647422487719299
2748010 2 18410017623694023975
353137 74 17759271516866634310
528886 8 18338221726477057960
63268167 104 18270115695630136129
7364860 26 18130786720150569461

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.59
3.1
1.13
1.28
0.06
-0.04
-1.15
0.18
-0.99
-0.4
0.07
0.13
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.248

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
