NMPC 1377-Patchoulane (29408)
  -OEChem-12162307223D

 41 43  0     1  0  0  0  0  0999 V2000
    0.0158   -0.2017   -0.5540 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0140    1.0218   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.0195    0.7445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3773    0.9799    0.9798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8233   -1.5464   -0.4301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0070    0.8822    1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -0.1838   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.4888    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2506   -0.2441    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -0.2559   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -1.5872    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.8829   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    2.4112   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -2.8311   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    0.2028    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.9742    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.8871    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.6083   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.4619    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.8725    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.9962   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.7354   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.5653    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -0.2752    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.1246    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.1973   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -1.3027   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -2.3279    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -1.9532    1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7506   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.0059   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    0.8272   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    2.6596   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    3.2030   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    2.5005   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -3.7119   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875   -2.8841    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -2.9249   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -0.8680    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    0.7227    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    0.5437    0.8741 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  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000072E000000001

> <PUBCHEM_MMFF94_ENERGY>
70.4643

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18047211909531716300
10863032 1 18046093650271485934
10948715 1 17679609953481677516
12326174 3 18041577861474155890
12423570 1 13567233382465708670
13024252 1 13491986646404063744
13839132 238 15554439700098027073
13898156 1 17684350029850216988
141345 1 17320749175170194164
144361 1 17626700148219650145
14817 1 9217372328367334007
15557651 10 17461176596951873116
15775835 57 17846775221986700841
16945 1 17987791895884749793
20511035 2 17242700239119888829
23419403 2 15895524472133476963
2748010 2 17621291573682824082
276578 36 18130804355623949147
430814 3 18194137432048286013
5084963 1 18119219956774319439
528886 8 18338255832749077980
54276843 12 17773062828288557581
68419 9 17684637015269974918
81228 2 16748481045292407973

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.27
2.14
1.71
2.08
0.86
0.03
-0.27
0.72
-0.78
-0.5
-0.03
-0.28
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.666

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
