56305676
  -OEChem-04262423273D

 51 53  0     0  0  0  0  0  0999 V2000
    3.3950    2.4069   -0.4275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.3056    1.6744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -3.1236   -0.1746 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    1.1857    2.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.4511    2.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.5475   -0.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -0.7625    0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.3929    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -1.3872    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.6343   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -2.2824    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.4234   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -1.7306   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -2.0959   -2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    0.0534    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -0.4978   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -0.8834    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.2556    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -1.8786   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -2.2877    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    1.0837    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    1.8133   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    1.6338   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    2.1575   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    2.7153   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    2.8874   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.9658    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -0.5826    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.3908   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -2.6847    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -3.2816    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -2.4266    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -0.3530   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.8306   -2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -2.1731   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.6461   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.8244   -3.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -3.1847   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    0.9887    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0066   -0.5362   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492    0.1982   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -0.4467    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7664   -0.9495    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8007   -2.2003   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.8548   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -2.2730    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -2.8899    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -0.3564    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006    0.4050    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    3.2898   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.5933   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 48  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56305676

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
28
10
36
70
83
54
77
3
60
40
8
48
14
52
43
11
72
47
81
6
16
76
9
57
27
21
84
49
45
12
24
2
86
7
38
32
17
39
13
34
68
64
56
42
79
26
66
5
80
35
69
18
41
25
58
31
51
61
82
62
20
33
55
37
85
19
29
22
4
59
30
71
53
23
75
15
73
46
50
63
74
44
78
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.36
15 0.3
18 -0.01
19 0.23
2 1.45
20 0.23
21 -0.15
22 0.09
23 0.54
24 0.18
25 -0.15
26 -0.15
3 -0.46
4 -0.65
48 0.37
49 0.15
5 -0.65
50 0.15
51 0.15
6 -0.57
7 -0.85
8 -0.73
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
6 18 21 22 24 25 26 rings
6 3 15 16 17 19 20 rings
7 7 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035B280C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.0921

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18413389851789675943
10928967 22 18260551125928117275
11135609 12 18411422830156877331
11315621 136 18190183575355085743
12422481 6 18127668587517249098
12553582 1 17967527935714505785
12596599 1 18339084770048493249
12596602 18 14691988276945131879
12633257 1 15985107431262296871
13103583 49 16343709794149757459
13690498 29 18041850506235775573
13911882 115 18272365412532376010
14114206 34 17530962463086726015
14251740 57 18270121343713038543
14251764 30 17702672034366306278
14429115 67 18128809915057589791
14681488 357 18341058479245707494
14739800 52 8574428682093312093
17913733 40 17273672434308493304
20028762 73 17833836349408199684
20645477 70 18115579504303754317
20775530 9 18413108355549281195
22393880 68 17822004298675772557
23379529 103 18339086986362361342
23559900 14 18409164416025400189
3052486 1 18261387789656815194
4280585 95 18261386703066655214
508706 21 18341608175489358959
6669772 16 17975146640963004164
6823239 73 18408603634650395552
9709674 26 18334010631703431713

> <PUBCHEM_SHAPE_MULTIPOLES>
517.07
11.48
3.88
1.95
8.04
0.54
-0.44
-9.92
0.8
-0.3
1.46
-1.19
-0.58
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.249

> <PUBCHEM_SHAPE_VOLUME>
303.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$