6763295
  -OEChem-05261300263D

 34 35  0     0  0  0  0  0  0999 V2000
    1.7713    2.0492    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    0.8686    0.5571 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3229    2.3548   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -0.6400   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    1.2464    0.0159 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.2188   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -1.9751   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.6131   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    0.8508    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    0.3357   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -0.3091    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.9642   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.1558    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    0.3758    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.3023   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648    1.0413    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -3.4066   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -0.9647   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    1.3788    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342    0.7368    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -2.3911   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -1.3334   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    1.2152    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -1.6373   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -2.3542   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.8668    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -3.6425    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -4.0977   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -3.6048   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488   -1.7552   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    2.4266    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    0.8101    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5327   -0.0127   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061    1.6954   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6763295

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.22
11 0.1
12 -0.15
13 -0.05
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.52
20 0.14
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.52
30 0.15
31 0.15
4 -0.6
5 0.84
6 0.01
7 -0.14
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0067331F00000001

> <PUBCHEM_MMFF94_ENERGY>
64.9051

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978229349524069142
10595046 47 18341893000629743703
10693767 8 18059020476143118758
10912923 1 17917431991372448683
12107183 9 17765158263519405817
12236239 1 17918273151483805335
12403259 415 17968937484051808397
12730499 353 18336837458417505834
12788726 201 17274830104046323665
13073987 5 18341054021734084553
13167372 99 18200317590078257785
13167823 11 18412824655985317279
13533116 47 18272649005123376187
13785724 45 17623295965905686823
13955234 65 18411417281049068938
14341114 176 18411143511306418611
14461889 52 18262238927758053019
14528608 73 18412829117917800148
14790565 3 18120660390459513364
15196674 1 18411138009305736295
15250474 111 18200578277107807607
16992752 21 17616818730871336906
17834072 33 18413107256016333367
17844677 252 18339649910783037285
1813 80 16877949308678630805
18335252 98 18336270132995047467
19427546 62 18335423521061313818
200 152 18131631193063819995
20157964 124 18410573964267464959
20645477 70 18342741762934052134
21065198 48 18272655593618837681
21065198 57 18409731738397752035
21267235 1 18341057302498618502
21421861 104 18041831797532210290
220451 1 17917712414224641975
23402539 116 18410850006094663581
23402655 69 18343300383618155863
23557571 272 17240481364551446461
23559900 14 18412542085448950979
239999 70 18271530797461269582
245318 6 17027422614301525772
29717793 49 17632301133465868599
300161 21 18410006637742433895
3004659 81 18337392634601511922
335352 9 18410857660169763230
33824 294 18409166597921514490
3421961 26 18267300937621897602
34797466 226 17918283064521636309
3545911 37 18410856564399123457
4072396 5 18410282619651061250
4073 2 18186808010676773083
4214541 1 18411137996710906785
42630746 31 18413388726961866286
474 4 18260269693467945080
5104073 3 18336270042209592315
542803 24 17967252018293470445
543358 83 18340773650015388050
59755656 215 18410015420876604030
6025842 7 18413108333948006582
77779 3 18410576158953685007
8272917 22 18411984650344262070
90127 26 18114752512645753633
9709674 26 18408328795810100867
9971528 1 17967819314384563079

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
14.49
2.47
0.62
14.31
1.04
0
-3.38
0.36
-3.65
-0.14
-0.04
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.344

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$