NMPC 556-a-Cubebene (442359)
  -OEChem-12012303553D

 39 41  0     1  0  0  0  0  0999 V2000
    0.9025   -0.5410    0.4564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554    0.4360    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9238    0.4999   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6907   -2.0160    0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5922   -0.0211   -0.2339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0225   -0.1663    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    1.3754   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -2.3039   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.5242   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.0339    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387    0.7610    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.6303   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.5125   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    2.2615    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    0.3224   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305    1.1516    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.1749   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197   -2.5223    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    0.1664   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.9739    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.0864    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -3.3783   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.0534   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -1.8809   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.7506    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.5393    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    0.5678    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -2.5385   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -3.6968   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.1401   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    3.0718   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855    3.2065   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    2.1487   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    2.5121   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.8130    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    2.6595    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.3504   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828    0.9845    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.6855    0.1459 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  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  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  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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>
442359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 -0.29
13 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
4 0.09
5 0.09
6 0.23
7 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
6 1 2 3 6 7 10 rings
7 1 2 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006BFF700000001

> <PUBCHEM_MMFF94_ENERGY>
39.376

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18269560442421925481
10967382 1 18411699850724948665
11680986 33 18340489975957951778
12202030 40 13841360962976341064
12251169 10 18186790387940296960
12491281 212 17972039403489931352
13132413 78 17479464434538267844
13380535 21 18341343261600449819
13380535 76 18410567409810053491
13380536 305 18266469723652108279
13538477 17 18191298475739900185
14181834 199 18129378194305822078
14648413 74 18264219031934496291
14817 1 9857111736160358770
15490181 8 18336546113648133746
15534591 1 17318187365055440492
15775835 57 18115307924335893628
16945 1 18409449176224466891
17134986 127 18336273426169236388
17357990 137 18188486994865074380
17990270 104 18192713349884246259
19837323 101 17976838788819300942
20510252 161 17910682282056087489
20511035 2 18272646801320129415
20559304 39 18411135805739879641
20671657 1 18411987927166633166
21029758 27 17978240352591601318
21524375 3 18336264638560503969
2334 1 17691401236769269353
23402539 116 17696745928136783830
23557571 272 17482556686822854592
2748010 2 17832408818179335436
276578 36 18273221889119641499
305870 269 18341046333125524000
3071541 158 18123757443593441670
53812653 8 17975698612277752958
7364860 26 18271806757272028250
81228 2 17407117029087280874
90525 40 18265899244583827526

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.88
2.91
1.02
3.68
0.7
0.08
-2.48
0.12
-1.06
-0.84
-0.66
-0.19
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.286

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
