NMPC 1644-β-calacorene (529621)
  -OEChem-12162313013D

 35 36  0     1  0  0  0  0  0999 V2000
    1.3218    0.5199   -0.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8575    1.7893    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.6524   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.2335   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -1.9764   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.0774   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -2.2186    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.6882    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    2.0188   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.2843   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -1.2772    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.0643   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.2156    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -3.3848    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    2.2040   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.6507   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    2.6650   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.7292    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -0.5395   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -2.7787   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.9656   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    0.9597    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    2.6555    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.4585    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    1.3199    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    3.0234    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    1.9569   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    2.2912   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -2.2670    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -0.4078    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -4.1784    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -3.5933    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    2.7385    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    2.9052   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    1.8588   -0.3702 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 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  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  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
529621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.3
15 0.14
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
4 -0.14
5 0.14
6 0.03
7 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000814D500000002

> <PUBCHEM_MMFF94_ENERGY>
43.9106

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337111168409875805
10967382 1 17977104556979316839
13132413 78 17549263627345360380
13140716 1 18409450249992645473
13380535 76 18339922744116788990
13538477 17 17682665578200182856
13897977 150 18336827472971801525
14648413 74 18264492793181598265
14817 1 12334744348741332542
15001771 113 17112416611137353798
15042514 8 17903642130721114658
15490181 7 18411981373194589815
15490181 8 18337948012458674462
15775835 57 18272097144406104873
15852999 172 17897133941281508191
16945 1 18119534228052626719
193761 8 18410294705119696447
19868273 325 17256243168815423228
20510252 161 18197504136779325289
20511035 2 18408892840510314118
20588541 1 18052830422381369578
20871998 184 17620483836062537398
21501502 16 18411415115936645229
21524375 3 18270679882444675678
22344851 341 18410293571052976227
2334 1 18410294756569327909
23402539 116 17910106155386062967
23419403 2 14744821910914470863
23526113 38 17629785580386002940
25 1 18343590624591566564
2748010 2 18335710459183443839
2803657 2 17484814709680090465
305870 269 18408597059013130672
3071541 12 18267026050591723453
3071541 236 17901930160877634587
350125 39 18409457989634384907
5255222 1 18117839889371799781
53812653 166 18266737982845299689
7364860 26 18269552737039359343
7832392 63 17980759338236163445
81228 2 17619898900044745387
84936 182 18200305520624245417

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.51
3.39
0.9
1.42
1.87
0.25
-3.41
-0.2
-0.66
0.45
-0.37
-0.17
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.897

> <PUBCHEM_SHAPE_VOLUME>
171.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
