NMPC 1182-Kaur-16-ene (520687)
  -OEChem-12162302013D

 52 55  0     1  0  0  0  0  0999 V2000
   -1.3433   -0.8198    0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6247    0.5704    0.5414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7888    0.6810   -0.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531   -0.5398    0.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3886   -1.9856    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.8556    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -1.8769   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.1264    0.7476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1878   -0.4920   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    1.7556    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.9946   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.9930    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.5550    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.3127   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.7394   -1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579    0.8839    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    2.0785   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.7849   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394   -1.5589    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -0.1625   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.6442    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -0.4771    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -2.9424    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -2.0370    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.5634    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -1.8611    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -2.7226    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -2.0080   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.0247    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    1.9064   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.6892    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.0555   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.5564   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    2.0864    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    2.8661   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.7866    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.2765    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.1229   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -0.2335   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    1.4206   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    0.9800    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    0.9422    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    2.1757   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    2.9952    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -1.7215   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.8875   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.0076   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.5774    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -1.4854    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -1.4297    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    0.3243   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -0.5225   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520687

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
29
7
20
10
3
25
16
4
11
13
17
21
26
6
1
5
9
12
24
2
23
14
18
8
22
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
14 -0.28
20 -0.3
51 0.15
52 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 9 18 19 hydrophobe
6 1 2 3 4 5 7 rings
6 3 4 9 12 16 17 rings
8 1 2 6 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0007F1EF0000000F

> <PUBCHEM_MMFF94_ENERGY>
83.1467

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271239435295094451
10863032 1 18270397333678466791
10967382 1 18410578426416829672
11132069 177 18201435848631170920
11471102 20 18408598171641736358
11578080 2 17823119182355966036
12011746 2 18409165524326961484
12236239 1 17989487425163035419
12403260 363 18411689968073824464
12553582 1 18336837389982527770
12670546 56 18131061645502808760
13132413 78 18340773619861238496
13140716 1 18337115682024897866
13221675 6 18410580560778198890
13224815 77 18410579508484668579
13296908 3 18260554466931858698
13571099 22 18336259128254470333
13583140 156 17168137992027160265
14144814 61 18408890624422922128
14250199 8 18341896320054160917
14289901 80 17418098697811536754
15196674 1 18410858754383999801
15209289 33 18337398140839100394
15309172 13 18260550030352279491
15442244 35 18339644438947268680
15536298 74 18272373079085980912
15848702 151 18059295357606109382
16752209 62 18335976459166081616
16945 1 18410578370334464826
17349148 13 18408878529816375283
17492 89 18272933868407946694
17804303 29 18335714801426924562
18186145 218 18335707151805333702
192875 21 18271232885216831849
19862831 5 18187078455723331735
200 152 18201146715986305757
20645477 70 18411697703399757870
21069387 34 18131071549623566487
21267235 1 18341341027906239050
21501502 16 18343023297955817800
23184049 59 18334013895561909666
2334 1 18049728717270092178
23402539 116 18201712916739366092
23493267 7 16226045557313624457
23559900 14 18411415146550120512
2748010 2 18120664779324817338
296302 2 17676766582337177964
3286 77 18335975390120151502
335352 9 18194122919279797012
474 4 18337670926917694496
5104073 3 18412831282676276649
633830 44 18342188747102342533
69090 78 18131068246767302887
74978 22 18336270140545485442
7832392 63 18054516802767398297
9709674 26 18271533073534901662
9981440 41 17620175972944235712

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.42
2.09
1.34
0.11
0.32
0.43
-0.25
0.8
-0.98
-0.36
0.57
-0.14
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.831

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
