NMPC 1652-β-Santalene (10889018)
  -OEChem-12162313033D

 39 40  0     1  0  0  0  0  0999 V2000
    1.1694   -1.0179   -0.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8833    0.5168   -0.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6518   -0.3995    1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5080   -1.4061    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -1.3079   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    0.8786    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.8136   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    0.7705    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.2767   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    2.0854    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    0.4389   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    0.6876   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -0.1964    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    0.1180    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.6311    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.6086   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3681    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -2.4450    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.2340    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.8225   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -2.3865   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -1.6304    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.0139   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.1988    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.8268    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.3972   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.7549   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    2.2904   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    2.9564    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    2.2244    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -0.5815   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.0873   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.7149   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750   -0.0679    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    1.1662    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9270   -0.5037    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.2748   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -1.8160    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.9534    1.3509 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>
10889018

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
00A6273A00000001

> <PUBCHEM_MMFF94_ENERGY>
45.2509

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 17632291272484668381
12500047 106 18116984503949138813
12553582 1 17530682126223679135
12616999 72 16588034489044994707
12932764 1 18187919560912723831
13296908 3 18260540122131583997
13464513 79 18260271858115631614
13705890 14 17168141196172963338
13764800 53 13613953478803763575
14178342 30 17750780074338117257
14252887 29 18342459205461753490
14289901 80 17632572794990959715
14344429 50 18342738511854415652
14350558 41 18407764724647993557
15501101 241 18409721863872338804
15527383 91 18343584023068440617
16945 1 18129923629825306140
18186145 218 18260545624105885907
20279233 1 18187914080724332271
20442098 301 18409164450411395303
20539784 86 18272079530703266552
20559304 39 17775568628173414488
20645477 70 18272356573658453645
21503847 285 17918279744216536897
21730867 7 18341609347455955993
22169311 14 18272934925448955027
2255824 54 17677060134503299925
231179 274 12391510867131273435
23402539 116 15719388383094668126
23402655 69 11097849688373785531
23557571 272 16878208793080310165
251288 83 18341040934494025135
276578 36 16056872550833011302
4175511 335 13767916910324019065
5337951 7 18130784586111024986
6049 1 18336537231851152597
7364860 26 18272652384967329764

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.58
1.72
1.29
10.68
0.12
0.19
-1.47
-1.52
-0.86
-0.2
-0.73
0.25
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.492

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
