NMPC 1653-β-santalol (6857681)
  -OEChem-12162313043D

 40 41  0     1  0  0  0  0  0999 V2000
   -4.1964   -1.9847   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.9642   -0.5542 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2151    0.5834   -0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8384   -0.5874    1.0642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6003   -1.4620    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.3588   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.7777    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.0296   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.9580    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    1.3882   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.9234    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283    0.7132   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    1.0781   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    0.2852    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.1437    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.8232    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.4490   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.6605    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -2.5340    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.2451    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -0.8383   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -2.4348   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -1.9262    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.2512   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    2.0193    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.4053    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.4140   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.9610   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.4336   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    2.8638    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    1.9414    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.3327   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -0.3206   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    2.1082   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -1.2508    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -1.4948    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    0.2745    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612    1.8829    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    0.7239    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -2.8924    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
8
4
5
10
13
9
12
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 -0.3
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
3 0.14
30 0.15
31 0.15
34 0.15
4 0.14
40 0.4
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0068A3D100000001

> <PUBCHEM_MMFF94_ENERGY>
45.1913

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 17417247770792068335
12346177 29 18334848408287609077
12500047 106 18117832201549547669
12553582 1 17458346334168737157
12596599 1 18271538528386214363
12633257 1 18270683065395075219
13296908 3 18411135840231116333
13464513 79 18261397736774354686
13764800 53 13398342538478437733
14178342 30 17896586315476383017
14252887 29 18200876167195444854
15239191 94 18186803565200634603
16945 1 18058709335557436892
18186145 218 18260827081770806585
18785283 64 18268980055534538784
20281475 54 18261397788704254901
20361792 2 16588024602314882269
20442098 301 18408323293893158431
20645477 70 18130211693092133549
21065199 12 18272931644067697273
21401589 2 16266271439398254064
21503847 285 17847064359021732184
21730867 7 18342735225956598904
22169311 14 18201439155988240217
2255824 54 17677061221109017756
22646028 28 18260268577251253743
231179 274 12031781444490214664
23402539 116 15647335178592392558
23559900 14 18412545409811660213
251288 83 18340479079546235275
26918003 58 18202278070243073641
7364860 26 18261119620388717004
9709674 26 18337111288832470987
9882013 296 17417245584584636079

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.01
1.9
1.28
9.64
0.18
-0.14
1.69
1.39
-0.21
0.11
-0.91
-0.28
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.839

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
