NMPC 1476-Selina-1,3,7(11)-trien-8-one (11310474)
  -OEChem-12162311013D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.2677    1.9319    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    1.0172   -0.5348 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8611   -0.5476   -0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3219    1.7401   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.0360    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.2407   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.4506   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    1.4630    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -0.2784    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    1.1983    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -0.6378    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.6648    1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -2.5922   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -0.8268    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868   -2.3132    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    0.0068   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.8592   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.6598   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    2.8112   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -0.9421    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -2.1077    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    1.0147   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.1418   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    2.5406   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    2.4579    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.1107    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    0.9956    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -3.0001   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -2.5307   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -3.3012   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -2.5422    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -2.7302   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -2.8405    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -0.5892   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.3443    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.8617   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11310474

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 -0.15
12 -0.15
13 0.14
14 -0.28
15 0.14
16 0.14
2 0.14
25 0.15
26 0.15
27 0.15
3 0.14
4 0.06
5 0.14
6 -0.28
8 -0.29
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 14 15 16 hydrophobe
6 2 3 4 5 9 10 rings
6 2 3 6 8 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>
00AC958A00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6968

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.365

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18260821601476985159
116883 192 18261103024735032821
12382932 28 18269270325997226611
12423570 1 10143770523775522268
12553582 1 17907586079394495543
13140716 1 18409451410019268691
14178342 30 18336820896939119123
14181834 199 17604429729388391068
14223421 5 18342731935884887257
16945 1 18341897449588264313
17804303 29 18126289644705388454
18186145 218 17603579751445599823
20361792 2 17022901220433865748
20511035 2 18200313208430510772
20559304 39 18410016575721776373
20645477 70 18188769573849061159
21501502 16 18411144601721949976
21501925 9 18263352758722150291
21524375 3 17174348188557480484
2334 1 18264212585420940291
23388829 49 18194672885494237511
23419403 2 16538681784440378201
23463225 33 18261387892540474585
23557571 272 18059295486676596067
23559900 14 18341887472521647610
2748010 2 18337386015882452343
394222 165 17244985192002734024
7364860 26 18410860996768618692
81228 2 18115870698369560113
9709674 26 18342172259097881287

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.42
2.45
1.13
3.63
0.74
-0.12
1.64
0.58
-0.25
-0.37
-0.89
-0.38
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.968

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
