39185
  -OEChem-10091909173D

 30 33  0     0  0  0  0  0  0999 V2000
    4.8396   -1.5688   -0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8399   -1.5684   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9951   -2.7592    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -2.7592    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.6583   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5912   -1.6581    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7085    0.7483    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -0.4768    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    1.9733    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.6807    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.6808    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.4600    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.4601    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    3.1772    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.9564   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.9567   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.7481    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    0.7484   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -2.6931    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.6931    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.1318    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    4.1319   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    2.8867   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    2.8870   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.7990   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985    0.7994   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
39185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
13 -0.15
14 -0.15
15 0.13
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.52
5 0.91
6 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 7 8 11 12 17 18 rings
6 7 8 9 10 13 14 rings
6 7 9 11 15 19 21 rings
6 8 10 12 16 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000991100000001

> <PUBCHEM_MMFF94_ENERGY>
111.1412

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17980172238420915058
10411042 1 18410575084668866855
10493431 412 17694790618627412577
10616163 171 18340207375820804046
10693767 8 17767936794249500175
10863032 1 18412826884477218897
10967382 1 18266459995376804068
1100329 8 18267587909956176841
11578080 2 17488439993001269649
11680986 33 18411972581175073257
12403259 226 18410851066382321472
12553582 1 18410855464428832598
13140716 1 18340769247489559856
138480 1 14880034022290463489
14223421 5 18410569612901429416
15042514 8 18266458689939108114
15196674 1 18410855464423395428
15442244 35 18411420600536003144
15536298 74 18342175587586395552
16945 1 18410573989446795204
17492 89 18410573989500081963
17804303 29 18340771433886200700
19591789 44 18410856559640023427
19930381 70 18194117653750027851
20510252 161 17910670960823216016
20775438 99 17048463964659992311
20905425 154 18413394245572920172
21267235 1 18410582781244895587
21279426 13 18336256878461747453
21501502 16 18410862061498527788
221490 88 18335988669742442315
22182313 1 18265593520238107517
23184049 29 18411139091405347476
2334 1 18411138064681557157
23366157 5 18113619036348360132
23402539 116 18269827627730952686
23463225 33 18410576192833498964
23557571 272 17914055296674255126
23559900 14 18340761555883614512
2748010 2 18411131441863228716
3091708 16 9137211565613762824
335352 9 18266741281681149597
350125 39 18410859853916927729
5104073 3 18412544310009655624
54173680 148 18266741268716950608
7364860 26 18267866279491839912
8809292 202 18335143042231828609
9709674 26 18335986483577818858

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
7.13
3.66
0.59
0
0.83
0
-4.43
0
0
0
0
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.582

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$