65090
  -OEChem-06042102363D

 21 23  0     0  0  0  0  0  0999 V2000
    2.9468   -1.0646    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -1.0018   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.5174   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.8652    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    0.9054   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.0487   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -0.4807   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.3447   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    1.6917   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -1.1579   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    1.1664    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    1.8046    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -0.0594    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    1.1728    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   -0.2980    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.7760   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    2.1297    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    2.8881    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.3697    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.7334    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -2.7651   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65090

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.28
10 0.08
11 -0.15
12 -0.18
13 -0.01
14 -0.14
15 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.45
3 -0.53
4 -0.57
6 0.03
7 0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 4 acceptor
5 1 5 7 11 13 rings
6 2 6 8 12 14 15 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000FE4200000001

> <PUBCHEM_MMFF94_ENERGY>
37.3773

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337942394620501667
10608611 8 18410570656583990940
108231 29 18273214235203434360
10967382 1 18410575131992121700
11132069 177 18410569565698922336
11471102 20 18410568492331501829
11806522 49 18339639053089875919
12032990 46 18412268311290202862
13140716 1 17978226393730981738
13221675 6 18411417319318197487
13380535 76 18408603643219321803
14144814 61 18410573972298366808
14325111 11 18410856542586858720
14614273 12 18188484666829250565
14993402 34 18260834825512659916
15196674 1 18410856546765606084
15309172 13 18411990164791846979
15442244 35 18122906417425078874
15536298 74 18343582915436188190
15775835 57 18342461443144956952
16945 1 18266459999972542660
18186145 218 18342462504302715380
193761 8 17762338011635597700
200 152 18130496497090478557
20201158 50 18408886217913148163
20510252 161 18272652341854243896
20645476 183 17823435948946500718
20645477 70 18270113509787363775
21267235 1 18410865355780583374
21501502 16 18265050228307191387
2334 1 18410573989720893932
23402539 116 18342165696044546142
23402655 69 18268978818436115029
23463225 33 18335419024246047880
23559900 14 18272089375812378428
2748010 2 18410573968246070588
2871803 45 18408316684001748015
3312278 4 18341050714219220617
335352 9 17978510836604063892
43471831 8 18335416820796437194
474 4 16879642703021131876
5104073 3 18411418384332996265
528886 8 18410849949859298456
53812653 166 18342172241638229512
54173680 148 18120376711668584106
57096353 35 18410293652657283725
69090 78 18130502028280485390
7364860 26 18125722279546900294
8809292 202 18187369882387531723
9709674 26 18411143523685431582

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.1
1.96
0.59
0.74
0.31
0
0.07
0
0.15
0
-0.02
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.859

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
