70957387
  -OEChem-05052400403D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.1562   -1.1362    0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.8536    1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    1.9731    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -0.4833   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.4549   -0.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7478   -0.6520   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.3129    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    1.5244    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.4695   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.9654    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.9302   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.8493   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150   -0.7790   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -2.0870   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.9192    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085    3.0638   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -2.4777    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945   -1.3143   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    0.4209   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.2035    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    1.3759    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    2.3905    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    1.4653   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -2.8112   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.0362   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    0.9959   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -0.0752   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.7908   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -0.7147    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -3.1094   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    2.8942    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    3.9502   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137    3.2746   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -2.9868   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -3.0372    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -2.4258    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    1.7414    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70957387

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
14
59
28
33
65
51
47
48
56
55
44
35
58
24
19
68
66
34
45
61
57
5
29
8
62
20
42
36
67
3
13
50
32
23
46
41
10
54
37
31
52
40
53
7
21
30
60
63
43
11
49
18
25
9
64
2
38
6
39
22
15
12
16
26
4
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
14 -0.15
15 0.66
17 0.28
2 -0.65
23 0.15
24 0.15
3 -0.57
30 0.15
37 0.5
4 0.14
5 0.06
6 -0.14
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 6 7 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043AB94B00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9022

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342176678508108244
10646746 165 18410575063251559132
122479 349 18340482275165628861
12403259 415 18272654545335704312
12500047 106 18335702680802426950
12507560 40 18413105095943078548
12769317 202 17834943188456346221
13380535 76 18266741273164937967
13464514 151 17912083850297090445
14178342 30 18186798067283884163
14957384 54 18187355502768621444
15219456 202 18201721769015109782
15295992 7 17988067920690653248
15806764 133 18058470775619855860
16945 1 18264496242024837647
173720 79 17677034756306574997
17804303 29 18339652161530841886
18186145 218 18130797715388244452
18219364 16 18270133304943562297
20388701 513 18339083803844180071
20510252 161 18340773740188511483
20645477 56 18263089825356672357
20681677 76 18271800259123756936
21524375 3 18195525883411168551
22182313 1 18198081204506637063
22182937 141 18270408191815117097
23419403 2 15479822559356141543
23557571 272 18412271618604996517
23559900 14 18269275664852702102
23598291 2 17386301972635015500
2748010 2 18268167378406390839
474 4 18197777704784820053
5104073 3 18410854352759894730
6049 1 18130244695451991790
7364860 26 17836927802295632047
7615 1 17313397758827819495
81228 2 18263944257481605935
84936 182 17619906163198965945

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.97
2.89
1.06
2.89
0.33
0.24
2.85
0.45
-3.85
0.09
0.53
0.11
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.921

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$