NMPC 1014-epi-santalene (11106484)
  -OEChem-12162302203D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.6407    0.7523    0.9755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8492   -0.4567    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1254   -0.0873   -0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0799    0.2144    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    1.8961   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.9660   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    1.2855   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -0.0467   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -1.4984    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.0157   -1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.4917    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    0.8976    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.1581   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    0.6257   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.2505    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.1014    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -0.5321   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104    0.9716    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -0.6696    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    2.2662   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    2.7549    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    1.9055   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    1.2082   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.9262   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    0.6714   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -2.2509    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -1.0381    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -2.0481    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -2.6132   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -2.2974   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.2162    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    1.3823    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    1.9079   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    0.0006   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    1.6611   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    0.5755   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -1.2931    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.6747    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -1.9158   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
11106484

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
8
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.3
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 0.14
29 0.15
3 0.14
30 0.15
33 0.15
6 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 13 14 15 hydrophobe
7 1 2 3 4 5 6 7 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>
00A978B400000001

> <PUBCHEM_MMFF94_ENERGY>
44.7302

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339066095678454506
10680689 15 18341057393167373588
10922523 26 18336829689153625868
11315181 36 15051740772682793320
12173636 292 17748547047715375170
12592029 89 18200880573711142895
12916754 54 17845374512844820508
12932764 1 18341890814169701856
13024252 1 17313103077348834505
13296908 3 17060054891447869178
14144814 61 18343582928273610984
15775835 57 18337107873995697961
16945 1 18201986742817237609
17870717 6 17775019985299102652
18186145 218 18060135457836223744
200 152 14692571013765146644
20325693 3 18272942638867392548
20645477 70 18336831892910224622
2306618 200 18202283563501379849
23402539 116 18334853939519755437
23419403 2 15793993760860405809
23559900 14 17775562053496044400
27216 239 13767921329876813815
2838139 119 17025974261424690445
4028521 119 18334849506992602428
4175511 318 18342173366850959516
58051976 100 18272653497426981342
633830 44 17530963545381632698
69090 78 18272647939649577375
74978 22 18060133280150622032
93112 12 18272366512170721004
9709674 26 18408610270934303090

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.75
1.71
1.25
11.24
0.27
-0.03
-1.07
1.57
-0.79
0.26
-0.63
0.32
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.427

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
