9576792
  -OEChem-10191918313D

 27 28  0     0  0  0  0  0  0999 V2000
    4.7402   -0.2691   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.3622    1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.3746    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.7558   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.5591   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.2118    0.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.2030    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.6262   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -0.4149    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    1.5987    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.0521   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    2.1591    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.0001   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    1.3353    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    0.5824    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    2.0842    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059   -0.0860    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    2.2896   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.6801   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    3.2388    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -2.7087   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    1.7735    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.3341    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    2.4688   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    2.4610    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    2.4449   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253   -0.6910   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576792

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
15 0.39
16 0.06
17 0.72
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.4
27 0.5
3 -0.46
4 -0.31
5 -0.31
6 -0.49
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
3 1 2 17 anion
3 3 4 9 cation
6 4 5 7 8 9 13 rings
6 7 8 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0092215800000001

> <PUBCHEM_MMFF94_ENERGY>
58.2336

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342174526666358336
10616163 171 18411139177294715478
12173636 292 18411132580250822701
12236239 1 17676206870472534652
12390115 104 18056494867615930073
13380535 76 18341331111122093303
13675066 3 17989202668509414296
13862211 1 18338795741010428311
14420673 8 18191584151928622834
14866123 147 16904982760827338254
15042514 8 18265619956352729563
15196674 1 18410574036770602225
15442244 35 18335980952134688612
17804303 29 18411703213732015580
18186145 218 18412259528013874464
200 152 16487254365607563717
20510252 161 18341617083103409043
20645477 56 18411421700095292013
20645477 70 16702028535267398054
21267235 1 18409175436658059611
21524375 3 18335421223237596499
2306618 200 18202010944968481043
23175994 123 17203333316229992448
23402539 116 18342166774556104157
23557571 272 18201452392650023015
23559900 14 18273497858459864462
3004659 81 18262529079328414982
351380 180 18343297063408060397
4214541 1 18410574002658588816
474 4 17096936982468125668
474229 33 18410575089855039931
5104073 3 18338234976461781304
559249 180 18335414609310227426
573450 72 18334282172294128050
58051976 100 18335422378489035502
58051976 378 18341891836361505205
6430166 295 18410007715404691840
69090 78 18342453750974554991
77779 3 18409731802642796516
9709674 26 18342744035072017542

> <PUBCHEM_SHAPE_MULTIPOLES>
318.19
9.58
2.25
0.71
9.37
0.25
0.02
-1.83
-0.02
-1.77
0
0.54
0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.475

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$