NMPC 578-Alpha-Cyperone (6452086)
  -OEChem-12012304083D

 38 39  0     1  0  0  0  0  0999 V2000
    3.8384    1.4533   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6715   -1.2617    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4458   -1.8443   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.2535    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    0.1006   -0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0149   -1.5816   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.4236   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    0.6625    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -1.9534    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -0.8230   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.1476    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.6582   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.5005   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    2.6446    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    1.3295   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.1374    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -2.9405   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804   -1.5216   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.5100   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.3145   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -2.6589   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.8113   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -1.9021    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.3037    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    1.7476    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -1.8487    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -3.0274    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -1.5372    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -1.0259   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.1196    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    2.9947    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    3.0010   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    3.1367   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    2.2671   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.7859   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    1.5834   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    0.4353    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.4613    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  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 22  1  0  0  0  0
  7 23  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 12  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  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
M  END
> <PUBCHEM_COMPOUND_CID>
6452086

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.12
12 0.49
13 -0.28
14 0.14
15 0.14
16 -0.3
2 0.14
37 0.15
38 0.15
4 -0.28
5 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 7 8 rings
6 2 4 6 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0062737600000001

> <PUBCHEM_MMFF94_ENERGY>
33.4452

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18269825553689354110
10608611 8 18407758136294969901
10967382 1 18413390916946644892
10980938 120 18411135814134310414
11132069 177 18341322358105117192
11471102 20 18412259510844327589
11543360 7 14836115606576918377
12491281 212 18202010957473665314
12654215 9 18263918852206452020
13140716 1 18197213861277429792
13221675 6 18413388717960345039
13380535 21 18341057401319698655
13897977 150 18341612663207618709
14289901 80 16950860140951236499
14993402 34 18272651203618935662
15219456 202 18260552199627015009
15536298 74 18202284693256827606
15775835 57 18409731789356909708
16945 1 18343868809586177782
17844478 74 18041005020564570733
18186145 218 18273221910309797093
18219364 16 18408606950760708665
19765921 60 18334009527522141114
20233049 118 18262516962027667492
20606313 2 18411980230627579668
20645477 70 18339919304022051911
21501502 16 18268427004652312430
21524375 3 18265895933206214207
22094290 62 18413387665577345448
22854114 111 18334859407018410725
231179 274 18261105245180136645
2334 1 17980757469524852777
23402539 116 18129932395711379454
23402655 69 18272926094938477765
23557571 272 16771809190383821050
23558518 356 17902504127469337600
23559900 14 17917434298129017904
238 59 17905564957741604005
25 1 18409168831019243036
2748010 2 17981889953838041272
298252 57 18201999953841611118
3060560 45 18200303325921824471
34934 24 18341884199830485900
350125 39 18052260884016740017
353137 74 18341896251361142665
528886 8 18273492377427778818
63268167 104 18412547612981858816
7364860 26 18270117907617765534
77492 1 17417812794966156473
7832392 63 18271803548989461134
81228 2 17400351746994639665
81539 233 18260266330445086486
8272917 22 18128539254755471093
9981440 41 17478311498234713240

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.34
2.31
1.02
3.53
0.33
-0.17
2.42
0.46
-1.19
0.04
0.52
-0.29
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.082

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
