NMPC 1639-α-Ylangene (442409)
  -OEChem-12162312563D

 39 41  0     1  0  0  0  0  0999 V2000
    0.9008   -1.2223    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3166    0.4089   -0.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136   -0.4736   -1.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7001    0.2155    0.7173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6839   -0.2816   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2144   -2.2367    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.5130    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.2897   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.0836    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.8886    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.6993    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    1.1023   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    1.8510    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.9375   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.0279    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    1.4179   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   -1.0727   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.2447    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -0.6132   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.8377    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -2.9341   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713   -2.2145    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.2053    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9594   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.4060   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -2.7723   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.2673    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -2.2288    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.0385    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    1.7024   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    2.5367    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    2.4431    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.1681    2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.6726   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.5186   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.6193   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.3957   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.7515    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -0.7713    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
442409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
13 0.14
30 0.15
4 0.12
8 0.14
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0006C02900000001

> <PUBCHEM_MMFF94_ENERGY>
44.8702

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.752

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 16516248581679398651
12423570 1 11046600974477173022
12491281 212 17750535007793510484
12932764 1 18343586226877124597
13024252 1 12689811623416855992
13132413 78 17834673799405881548
13134695 92 17841412748985024188
13380535 21 18335435589745342339
13464514 151 18131080294414565752
13538477 17 17387135466836422731
13571099 52 18058722640923190136
13764800 53 18189349016302247883
13839132 238 18340490087647635292
13898156 1 17171234328666876126
14344429 50 18272653398484393246
14817 1 17689993857654032934
15490181 7 18128532867669902166
15775835 57 18412270536252041205
15852999 172 17825634941842077135
16945 1 18119810463095519494
18186145 218 18272941492390874393
19786989 88 17418369212253345029
20511035 2 18334579031464222214
21296965 12 17413579889815916312
21501502 16 18410571816304236647
21524375 3 17629179783358886360
21947302 44 17917432059416744160
22854114 111 18410296874299369705
22892500 29 18123727786960580437
230 275 18408321081710733429
23211744 41 17771344459397506634
23402539 116 17838881978361515831
23419403 2 17250573648907970690
23526113 38 17916049913366370662
25 1 18059305308897465384
2748010 2 18334579027432700319
276578 36 18335431165976207923
298252 57 17388572494543427300
305870 269 18336815438198975608
3286 77 18340483357723948223
5084963 1 17968101850466134663
528886 8 17968111827575027774
5337951 7 18272378554974091454
53812653 166 18340494446976052720
549884 4 18059584559212946529
7364860 26 18270400486221755678
81228 2 17906457984437306083

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.85
2.15
1.33
4.06
0.44
-0.1
-1.89
0.46
-0.43
0.51
-0.95
-0.46
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.642

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
