5311070
  -OEChem-04242419383D

 37 40  0     1  0  0  0  0  0999 V2000
    2.9064    2.8158    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.8996    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.4150    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -1.9693    0.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5357   -0.6226   -0.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1541   -3.0145   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.1696   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    0.3410   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -2.6246   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -1.1464   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -1.4462    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -0.0568    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.1547    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.5790   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -0.7676   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.8319    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.5151    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    0.5583    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    2.4514   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    2.0857    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.8760    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.8293   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -3.1183   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285   -4.0064   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -3.0051   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.1361    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -3.3269    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4235    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -1.7875    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    1.9397    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    1.8784   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -1.5269   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521    0.5380    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    3.4131   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    2.7634    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    2.8882    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.1038    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311070

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.14
11 0.41
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.53
20 -0.15
27 0.36
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 0.27
5 0.29
7 -0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
31

> <PUBCHEM_CONFORMER_ID>
00510A5E00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3595

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.667

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17329992907397636758
10608611 8 18410013221362763765
10616163 171 18336269036601558346
10967382 1 18266741268521654948
1100329 8 16392963212105824176
11370993 70 18411696573781095969
12077114 3 18335417971667830576
12173636 292 18267862963687364956
12390115 104 18270135615979014416
12403259 226 18054788648332635210
12403259 415 18044381526595745237
12403260 363 18339628044814565022
12633257 1 18262231093288831131
13004483 165 17837477910439587775
13140716 1 18410006646010556864
138480 1 17690843358850796006
14223421 5 18408892832131213451
14790565 3 18264496264233163484
15196674 1 18410857637840312570
15219456 202 18337113345847128703
16945 1 18409728430724451023
18186145 218 18201446830677917294
18219364 16 18340778069478759145
19049666 15 18119534228205516501
19591789 44 18411141376491661134
20510252 161 18198627833277845585
21279426 13 18341340981605851302
21524375 3 18341891917670543055
21731228 192 18411140250862050459
23227448 37 18413106165147374927
2334 1 18338517567939837221
23402539 116 18197210571770636103
23558518 356 18260830448746014107
23559900 14 18124031222231922514
238 59 17830981703911121997
25 1 18268144266891607948
2748010 2 18409737231107022999
335352 9 18267022761200747398
350125 39 18339366378036866000
3524813 1 18342176725525999473
474 4 18270959016917391665
495365 180 18055616348823445289
5104073 3 18336267846937894235
5939293 188 18050280367085358354
7097593 13 17896298252288931178
7364860 26 18196372511490971519
7808743 9 18193279822201986860
81228 2 17548680233484623890
9709674 26 18411141299161358711
9862522 239 18339063965390116410

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
7.25
3.32
0.84
1.35
0.85
0.02
-4.38
-1.22
0.05
0.15
-0.35
-0.04
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.729

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$