54592464
  -OEChem-06192423243D

 24 25  0     0  0  0  0  0  0999 V2000
   -4.0110    2.3961   -0.4156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.8345   -0.3755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -0.4137   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -0.9643    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    0.5589    0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.6084    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.7302   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.5048    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.9415   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.5642    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -2.4148    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.0361   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.1233   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.3608    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.4356   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -1.9049   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    2.5350    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -2.8494    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -2.9490   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -2.4968    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -0.0192   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    2.1774    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.8173    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    1.5783   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54592464

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
28
6
31
22
19
13
21
7
27
14
16
8
10
24
30
32
9
29
18
15
33
11
26
17
4
20
2
23
12
25
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 0.3
12 0.57
13 -0.15
14 -0.15
15 0.35
16 0.15
17 0.15
2 -0.08
21 0.15
22 0.15
3 -0.57
4 -0.42
5 -0.57
6 0.44
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
5 2 5 6 7 8 rings
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
034103D000000005

> <PUBCHEM_MMFF94_ENERGY>
44.9851

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.294

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18188199897876738325
10608611 8 18411980290667509416
10646746 165 18408886235066715076
10922523 26 18342742961387728470
11471102 20 18272089418139604662
12173636 292 18409164445847338039
12500047 106 18408884022915815110
12654215 9 18343865498651669732
12730499 353 18265055726619899001
13081056 2 18412828005590010853
13380535 76 18411981355793213399
13464514 151 18268433421259248751
13922767 16 18343297055366472704
14325111 11 18340770446143832482
14415576 193 18410578396462867404
15196674 1 18411418384333105748
15219456 202 18412546500453421268
15279308 100 18411140221013323382
15442244 35 18267303127896404442
16945 1 18270695155633210410
17834072 32 18337110051787216901
18186145 218 18130237007618644290
200 152 17346882260107073314
20510252 161 18340491183017387339
20645477 56 18408045100202948485
20645477 70 17489317356293959774
21501502 16 18337101285368302715
22182937 141 18340495482606854105
23402539 116 18340759382086649109
23402655 69 18201716215332616157
23557571 272 18339934786962416093
23559900 14 18270680862398891078
25 1 18339640019024890397
2748010 2 18271250516358203662
335352 9 18194683670531833310
4028521 119 18334848408002954325
5104073 3 18410012108971516297
6430166 295 18409163286200763048
6438718 38 15840451201724320105
69090 78 18343299301286579159
8809292 202 18336834177030882130
93112 12 18411420639364827574
9709674 26 18341899592692958478

> <PUBCHEM_SHAPE_MULTIPOLES>
298.58
7.88
2.37
0.7
1.04
0.1
-0.02
-3.48
-0.74
1.67
0
-0.05
0
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.883

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
