NMPC 598-alpha-Santalene (94164)
  -OEChem-12012304153D

 39 41  0     1  0  0  0  0  0999 V2000
    1.9710    0.7362   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    0.2001   -0.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5833   -0.4929   -1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8518    0.3074    0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5513   -1.0551    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.5969    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.7107   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.0078   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.1171   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.2772    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.6621    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.8534   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -0.0806   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -0.3285   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.1343    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    0.6996   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.5306   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -1.6891    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.0145    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.4380    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.5600   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.0138   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.8597   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.1554   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    2.0300   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    1.0992   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.3828   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.6932    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.1397    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.7917    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.1932    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.6641    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -1.7161   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -1.2332   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    0.5122   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -0.4541   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    1.4448    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    0.9539    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012    1.9910    0.2240 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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 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>
94164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
20
11
18
6
15
5
27
14
25
1
12
17
10
19
4
21
24
16
26
3
13
22
28
23
8
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
33 0.15
4 0.09
6 0.09
7 0.09
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00016FD400000007

> <PUBCHEM_MMFF94_ENERGY>
62.2036

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 17967248702130318526
12423570 1 13087888150728304206
12616999 72 18201164329198988895
12932764 1 16588016944377689027
13296908 3 16272210777993986003
14115302 16 18341897423760516255
14144814 61 18131071519949055467
14252887 29 15698006257530786511
16945 1 18187377553415120562
18186145 218 18113344102442953739
20233049 118 18201719556795878576
20279233 1 17274822480189501431
20645477 70 17313093117130369019
212847 35 16950278482114992781
21503847 285 13118282542680142311
21730867 7 12973877105009045529
22892500 29 17530961418824091334
231179 274 17385436639846160639
23402539 116 18187635882338274012
23402655 69 18259983773532204397
23557571 272 15698282209817734963
276578 36 13984655962453665481
3060560 45 18335145297454085014
4047638 21 16732703861035159230
474 4 17532943915546252589
522135 26 17894345571235279215
5337951 7 16443071625070244208
74978 22 18114466755359853891

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.81
1.52
1.29
11.66
0.31
-0.11
-0.32
1.13
-0.72
0.19
-0.57
0.28
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.633

> <PUBCHEM_SHAPE_VOLUME>
178.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
