5485188
  -OEChem-04252412083D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.4634   -0.7239   -0.8627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    0.0790   -1.2461 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -2.5527    0.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.5994    1.0615 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3218    2.6201   -1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.2320    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -1.2067   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    1.1450   -0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.0545    1.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.1506   -0.0451 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0902   -1.5687   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0361   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    0.8777   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -2.5283   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    0.4674    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -1.1583   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.3466    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.2248   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -1.6699    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -1.8522   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857    1.3589   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.5052    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -2.8430   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -3.2709    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.8113   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -2.1410   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -0.4770    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.5326    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5485188

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.12
10 1.09
11 0.65
12 0.55
13 0.55
14 0.65
15 -0.14
16 0.37
17 0.08
18 0.5
2 -0.08
28 0.15
3 -0.56
4 -0.52
5 -0.52
6 -0.79
7 -0.79
8 -0.5
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 acceptor
4 6 7 8 12 cation
5 2 9 15 17 18 rings
6 3 6 7 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0053B28400000002

> <PUBCHEM_MMFF94_ENERGY>
84.185

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894351060161415403
11471102 20 18409166623253052631
11615757 297 18342739602839464263
11680986 33 18265619951709031146
11806522 49 18341892969911098230
12236239 1 17846778503531514831
13140716 1 18266174109706278530
13533116 47 18342458179866513387
13862211 1 18337952282258137826
14251717 144 18410572890135471599
15477762 27 18411980234806645326
16945 1 18409730642753654810
17134986 127 17827651553668409620
18222031 100 18342172216047968462
19422 9 17988928877292610095
200 152 18343015571879065559
20559304 39 18202283601907944497
20645477 70 18334007324530900655
20671657 1 18270405013185662500
20671657 53 18338233739621994999
21634736 98 18271518805485116367
21639500 275 18411131476417788597
22112679 90 17418095412536244681
221490 88 18336270153589052131
2255824 54 18411986896427366116
2334 1 18049726522573322394
23402539 116 18269553828425588014
23419403 2 15223638299714499914
23526113 38 17604709958787805371
23558518 356 17685206571168291594
23559900 14 18261388992452983609
23598291 2 18130238077108004317
2748010 2 18119539979103617226
3060560 45 18409164432951828102
3286 77 18408602556792783381
33824 294 18336541711401386587
350125 39 17976551824958905466
474 4 18269550718389224361
602551 16 15194991812969657007
7364860 26 18342736346995674152
7471813 234 17988350512506741993
77492 1 17847065493230480721
81228 2 17329422844507900632
8272917 22 18410298012639854549
9981440 41 17265512013304611728

> <PUBCHEM_SHAPE_MULTIPOLES>
333.64
8.01
2.55
1.02
7.24
0.56
-0.02
-2.84
1.25
-2.94
-0.03
0.79
0.23
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.735

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$