92751
  -OEChem-09232116053D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.4611   -0.3458    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    2.0227   -1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716    1.9301    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.8253   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -2.3035    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    2.4114    1.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -1.9428   -0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    2.8059   -0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.1567    0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -2.1143   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.7753   -0.8449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8259    0.7210   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    0.5054    0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7816   -0.3969    0.6584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9807   -1.7812    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    0.5870    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -1.5722    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    0.0465   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -1.4195   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    2.0530    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.0094   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.5827   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.4190    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -0.2307    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -2.5621    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.9944   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.9645   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126    2.0241    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.6380   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -3.1261   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -2.7187   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    3.3855    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92751

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
7
4
6
10
5
11
3
8
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 -0.49
11 0.28
12 0.28
13 0.58
14 0.28
15 0.28
16 0.12
17 0.69
18 -0.14
19 0.62
2 -0.68
20 0.71
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.37
31 0.4
32 0.5
4 -0.68
5 -0.57
6 -0.65
7 -0.57
8 -0.57
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 8 20 anion
5 1 11 12 13 14 rings
6 9 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00016A4F00000001

> <PUBCHEM_MMFF94_ENERGY>
66.6117

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.217

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17766284172053417512
10967382 1 18121501516268582119
11680986 33 18120099630332589082
12403259 226 18409164415634879986
12596599 1 17844829026012426326
13027679 85 18266463096491131772
13140716 1 18409448072602605497
14178342 30 18340474561198383961
14251745 187 18187365415426195872
14790565 3 17546453271588747700
15196674 1 18410858737636900406
15375462 6 18266179611501076285
16945 1 18050292771161860441
200 152 18131625682336241463
20645477 70 18264200478008372695
21501502 16 18408890637334320869
221490 88 18337961185049992378
2334 1 18335983181001000273
23402539 116 18269552741899251414
23559900 14 18412255168801222337
25 1 18046063748809339425
2748010 2 18261950838283402685
2871803 45 18335412500449759879
3286 77 18413387656918709382
350125 39 18339647835860126825
458136 41 18050589617726355296
46194498 28 17392170200160063983
7364860 26 18271526515383350946
7832392 63 18267584615610245905
8809292 202 18188779335744962810
9709674 26 18336828705501139707

> <PUBCHEM_SHAPE_MULTIPOLES>
354.67
6.13
2.97
0.95
1.03
0.57
-0.05
-2.5
0.55
-0.99
0.2
0.13
0.42
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.83

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$