54704052
  -OEChem-04252409233D

 30 32  0     0  0  0  0  0  0999 V2000
    4.1331    3.3706    0.0155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.6189    1.4320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.6310   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    2.6567   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -3.3688    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907   -1.5842   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -3.8324   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.7298   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.5022    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    0.4317   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.0521   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.9349   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.2840   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.5380    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.8991    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.6729    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    0.8575   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -2.9458    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.6065   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    0.2133   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694    0.1786    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    2.8875   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -1.4605    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.6474    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.6983   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    3.0841   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265   -0.0319   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522   -0.0844    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -3.5286   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -4.8343   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54704052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.01
11 0.62
12 -0.15
13 0.12
14 -0.15
15 0.18
16 -0.15
17 -0.01
18 0.69
19 -0.15
2 -0.08
20 -0.15
21 -0.11
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.37
4 -0.53
5 -0.57
6 -0.24
7 -0.8
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 donor
1 5 acceptor
1 7 donor
5 2 17 19 20 21 rings
5 6 8 9 10 11 rings
6 8 9 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0342B7B400000001

> <PUBCHEM_MMFF94_ENERGY>
67.6231

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18408878564149785317
10411042 1 17834394523273929342
10493431 412 18267870668885379329
10693767 8 18058726888889115502
10967382 1 18410573972509246334
1100329 8 18411978096587931394
11135609 187 18194951058417057877
12107183 9 17478622213717864721
12236239 1 17846781802467584585
12390115 104 18052838115005998056
12403259 226 18045216046914158396
12553582 1 17329430541079284563
12592029 89 18409730642737850434
12730499 353 18408610270828411851
13009979 54 17414156811145217978
13140716 1 18337954596770165898
13583140 156 16516784013708977117
138480 1 18050285869281407838
13911987 19 18263360455293567493
14223421 5 18191305983564403109
14787075 74 18130224973226198249
14790565 3 18266466579625725889
15196674 1 18338516459912316133
15309172 13 18410578413405457073
16945 1 18338517443412159238
17138139 8 17555702716036876423
19591789 44 18266743656571314499
19784866 34 18340767151693238121
20028762 73 18273206500162942014
204376 136 18337955704713751713
20510252 161 18053950833504585594
20645477 70 18262509300296569631
20739085 24 18262254251753361168
21197605 99 18265626566339306867
21524375 3 18201437008335787156
221490 88 18192435164794572367
2255824 54 18341896229796732654
2334 1 18194401327781616492
23559900 14 18192703449968713681
2748010 2 18265063602935681710
283562 15 17256520250541860616
3091708 16 9332583769794950618
335352 9 18410855499774878556
33824 294 18409167701369049683
350125 39 18409167710455233108
352729 6 18339084903476964778
458136 41 18411428314323861417
474 4 18412544340069345961
474229 33 18336545035690288337
5104073 3 18265048214347650280
58807428 26 18338505435200610378
633830 44 18130239202141685173
7364860 26 18339360747588253846
81228 2 17617927471490866082
8272917 22 18340489954809506805
9709674 26 18262802848394804771
9999458 23 18409733954479265662

> <PUBCHEM_SHAPE_MULTIPOLES>
410.32
8.45
3.72
0.84
5.12
3.05
0.08
-5.08
0.12
-4.12
0
0.89
-0.18
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.071

> <PUBCHEM_SHAPE_VOLUME>
226.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$