157010012
  -OEChem-03242320383D

 40 42  0     1  0  0  0  0  0999 V2000
    0.4781   -2.8429    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    0.6764   -0.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7313   -0.8249   -0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6628    0.0140    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8210   -1.1832    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.4157    0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8471    1.7138    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    1.3170   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.9538    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.3128   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -0.3670   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    2.3956    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.4662    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    1.3637    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.1726   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926    1.1263   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.2843   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.5625    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -2.1710    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.0855    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    1.2438    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    2.5007    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    0.6128   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    1.6642   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.1770   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.6431    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.0972    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -1.2634   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -2.2456   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -0.9841   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -0.9352   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655    0.5289   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    3.0441    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.0545   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.4157    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.9198    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -0.1196   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.3769   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -3.2588    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.7641   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 39  1  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  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157010012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.14
13 0.14
14 -0.28
15 0.14
16 -0.29
39 0.4
40 0.15
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
4 2 3 4 5 rings
7 6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
095BC85C00000001

> <PUBCHEM_MMFF94_ENERGY>
63.4822

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18199765686089332660
10863032 1 16226051140623364328
10948715 1 17824830185224603348
10980938 120 18413108360044299145
11067466 332 18334855021793530577
11315181 36 18045815444973034332
12326174 3 18059560382762753718
12423570 1 14372282847308186986
12524768 44 17762905763182945520
12654215 9 18335975411489557989
13299463 15 18261966136740574949
141345 1 14563685217159182432
14142880 1 14795395348235338837
144361 1 18187663425958346328
14614273 12 18187652349148012949
14761567 1 18121502353766028140
14817 1 17472693006527040636
15001771 113 17905331727804993470
15557651 10 18116155652221976404
15775835 57 18115018748572199640
15881359 60 17977906277023250845
16945 1 18126867090030781625
17990270 104 18411697664776609609
18186145 218 18335978676086631285
20082192 1 17679588826489744183
20511035 2 17825635989713604144
20645476 183 17532659142387546730
21501502 16 18187921708502113781
21947302 44 18129951203314951292
22802520 49 18056222360203541374
23419403 2 15468241488820855357
23493267 7 17313397750359333627
23559900 14 16833465014272762398
241688 4 17400634922583227096
257057 1 17761194536691191267
2748010 2 18049727617911139827
3060560 45 18340763844784542599
353137 74 18265915591392879772
430814 3 16516254079574900422
4369600 1 18412831286960797344
44249140 249 17969515822197902309
528886 8 18270978902436357706
549884 4 18343310287622648044
81228 2 16751552470895370146

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.94
2.32
1.43
2.61
0.18
-0.1
0.21
-0.86
-0.5
0.25
-0.5
-0.11
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.434

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$