9269644
  -OEChem-04232411063D

 32 34  0     0  0  0  0  0  0999 V2000
    0.8192    2.8088   -0.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -2.0341   -0.4022 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4978   -0.2174   -1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    1.4065   -0.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.2385    1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -0.8974   -0.7533 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1884    1.2422    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.8563    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.6799    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.2258   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -0.5811    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.7939   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.5786    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.4207    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.1280   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.7611    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.1022    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.8972   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.3643   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -1.3065   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -2.1223   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    2.3314    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    0.8619    2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    1.9924   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -1.1631    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    2.4088   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    0.5025   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -2.4075    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -2.0883    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.5013   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -1.5897   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -3.0407    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
9269644

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.13
2 -0.52
20 -0.15
21 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.63
6 0.91
7 0.2
8 0.39
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
6 10 11 15 16 20 21 rings
6 4 5 8 10 11 12 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
008D718C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.4624

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14707209932978216447
11578080 2 18200583710283726240
11796584 16 17988646242136581581
12363563 72 17561367278966213921
12553582 1 18261966162710780752
12670546 177 17822013090357652910
12892183 10 13901914358357748610
14178342 30 15768954371506396153
1420 369 17418094312549934639
14251764 38 12254197361465592982
14341114 328 10519977171229007342
14576447 43 18410015429529952270
14848178 5 17989204824061166982
15183329 4 18260544481676279429
15188451 53 15267050472491575663
15210252 30 15357698587045356468
15342168 16 11314302854510665675
15342816 4 18271252629787945222
17349148 13 17775291572934225287
1798214 20 18410013217384398506
1813 80 16415483774206511497
18186145 218 16226063171190939376
18222031 100 18342740689656100702
193927 3 17918279739858122918
19784866 240 17988927773369957523
19862831 5 17676775301067989608
200 152 18343588434105199377
20388580 30 18413390959859712888
20626108 58 18342736299840776272
20645477 70 18338519749799197140
20671657 53 18411706482239337032
20775438 99 17764847479681540575
20871999 31 18114185194077615425
21065199 12 12175634957552118211
21503847 285 8214155070353888840
21731228 192 10447920655513123064
21756936 100 8790295835014885162
221357 26 18186236225864490053
221490 88 18115887354426586882
22182313 1 17533228697884924297
22646028 28 18060424603181270274
23379529 103 18268996547613076871
23559900 14 18335696199892176993
270888 7 12179842809974232431
2838139 119 12685091514077079430
3004659 81 18410008823321754802
3009799 131 17240484694100575034
339767 52 18412259532762658882
3472631 163 13551478085225416815
351380 3 18060140937776942327
38570 142 13109812021902851570
4028521 119 15647058157143248767
44062 13 18343860009820661367
46194498 28 16590302897428316798
463206 1 18059568131243199183
465052 167 17988367091307280215
474 4 9295287222841548284
59682541 52 17968363585852722879
633830 44 8358252632005398592
636775 72 8138933031004062222
76465 3 18131069316182342168
7808743 9 11747228973293277654
7970288 3 17989210321751636318
960060 61 18187368726998799718
9709674 26 18188771789856520131

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
11.5
2.18
1.39
4.19
0.35
-0.08
-7.97
5.55
-0.52
0.12
0.28
0.02
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.563

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$