12303902
  -OEChem-12282220393D

 39 41  0     1  0  0  0  0  0999 V2000
    0.8501   -1.2197    0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3104    0.5461    0.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4265   -0.2667    1.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9261    0.1149   -0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6316   -0.0540   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2316   -2.1737   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189   -1.5783   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.4860    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    0.9180   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -1.9795    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.5738    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    1.0835    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    1.4671   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    2.0924    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -0.0100   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6289    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.7111    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.0184   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    0.1654   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -3.1460    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.3616   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -2.0666   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -1.8271    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902   -0.1901    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.2864    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -1.3912    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -2.7897    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -2.4386   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    0.3610    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    1.6499    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    2.0309   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.1393   -2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.6546   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    2.3888   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.5187    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    2.5726    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    0.1088   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    0.4949    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -1.0732    0.0153 H   0  0  0  0  0  0  0  0  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
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  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 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 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>
12303902

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
13 0.14
30 0.15
4 0.12
8 0.14
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
7 1 2 3 4 5 6 7 rings
7 1 2 3 4 8 9 12 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>
00BBBE1E00000001

> <PUBCHEM_MMFF94_ENERGY>
45.0073

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18340764940270377637
12138202 97 17416120809737594516
12326174 3 17168137919281656738
12423570 1 8329095477432331178
12491281 212 18189065333469870676
12808571 1 18187652456622330980
12932764 1 17847055576182642829
13024252 1 15145748174753946516
13132413 78 17697592200060881042
13380535 21 18339653320739436307
13538477 17 18116142445202926435
13705890 14 14979956999093309341
13764800 53 18337677528698939235
14181834 199 18268998587743160894
14648413 74 18045792173885467293
14817 1 13502862830984945082
15534591 1 17534078633463760132
15775835 57 18130785663968383833
16945 1 18196087974144536886
17357990 137 18041274478223001580
1813 80 17532919525270653162
18186145 218 17632863018689497401
19837323 101 17900278686218081572
20511035 2 18342166744001255014
20559304 39 18410285900368051033
20653085 51 18044677496770321932
20671657 1 18410013221594852900
21501502 16 18412544288888453991
21524375 3 17895202172239784460
22802520 49 17917163800064744884
22854114 111 18272086067933264585
230 275 18412536596427732617
2334 1 18340485582517117989
23419403 2 15605056499482483851
23526113 38 17202505384237800398
23557571 272 17697599153613186504
25 1 17774454818683587577
2748010 2 18340484482931630847
276578 36 18342179968394995819
298252 57 18189069748965367236
3071541 158 18051134683393738486
430814 3 17968664937679129116
4990 188 17132120160455322117
528886 8 18409453621657900308
53812653 166 18059286664428382139
549884 4 17489590060567532929
57177213 63 18408045125682400655
7364860 26 18201435822766804766
77492 1 17751063911282654782
81228 2 17624968722660187695

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.06
2.09
1.27
3.8
0.6
0.19
-2.09
-0.66
-0.19
-0.29
-1.07
-0.38
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.68

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$