49795684
  -OEChem-05231317173D

 36 37  0     0  0  0  0  0  0999 V2000
    6.2167    1.6114   -0.6430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -3.4867   -1.0316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.0421   -1.3675 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -0.4311   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    2.4340    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310   -1.3592    1.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.1602    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    0.1813   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    0.0171    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.3027    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    1.3572   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.5968   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.4230   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.3736    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -1.5937    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.6886    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    2.4719   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -1.3956   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    0.3888   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.8934   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -0.9022   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951   -1.1874    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    0.9353    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -0.7860    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.6682    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.5198   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -1.5969   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -2.3651    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858    1.6956    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -1.2907   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180   -2.3984   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    3.4878   -0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -1.1361   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9938   -1.9096    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5910   -0.1709    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4935   -1.2194    2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795684

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
68
55
16
50
13
61
73
89
80
66
56
53
36
18
22
44
2
9
45
76
78
75
70
43
54
40
79
38
81
10
3
60
34
67
62
77
86
30
37
48
24
88
20
52
32
87
7
5
41
74
42
57
82
11
84
6
28
15
49
65
35
12
8
69
27
51
46
63
71
31
26
72
39
47
29
17
4
85
21
33
59
23
14
25
83
19
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.14
11 0.14
12 0.46
13 0.2
14 0.72
15 -0.15
16 -0.15
17 -0.11
18 0.28
19 0.18
2 -0.18
20 0.18
21 -0.15
22 0.28
25 0.37
28 0.15
29 0.15
3 -0.08
32 0.15
33 0.15
36 0.4
4 -0.56
5 -0.57
6 -0.68
7 -0.73
8 -0.57
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 3 8 11 13 17 rings
6 10 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02F7D26400000001

> <PUBCHEM_MMFF94_ENERGY>
32.3172

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 9583523113683853833
11135609 149 12533422677002478864
11186622 174 9439139644929465896
11374522 165 14636258551461294091
12107183 9 8935011360703098596
12633257 1 15141259718706755092
12730499 353 18334860494351960096
13103583 49 16443069370333674623
13673619 4 18260550034626089273
13955234 65 17750531597895829376
14251732 14 17632297874165828809
14251758 9 13840264805681093041
14251764 30 18335420179703306171
14347424 109 7565346410473205694
14617045 38 18259704471582572958
14951699 99 7636815812624230274
15142383 8 6483357720867824482
15537594 2 17821738216898703070
17492 89 18191869140103769670
18335252 98 18413103948632968054
193927 3 18343589534223572857
20157964 124 11671787082480912128
20567600 254 7060386907824130691
21315763 76 11600009863934441095
21315764 268 9079116652541665022
21403212 168 7997701865340880724
21774942 28 11815082035347236007
22765269 38 9871745789365515603
22950370 63 18260831522471864497
23559900 14 17974024022288991536
2767999 5 8502378841120329331
2838139 119 10087650295142876143
312425 54 17023193682517603439
33382 64 18114181951577825418
34797466 226 17918272034771086318
3737641 26 18261672696375900127
4058900 60 17400930090803160677
4325135 7 18130509652258840452
4371632 12 14762340464066003903
439807 62 18339081604562773686
445580 126 7420964079895564095
46194498 28 18131072606402020356
5104073 3 17968950815160758128
5207 217 16845293808659121944
53917941 68 8574425418873442433
54039377 194 17969216897582179294
6371009 1 11095894764825636046
7918774 8 18272078388896171595
8217 86 18060700568274109363
8509985 295 10735876179943984542

> <PUBCHEM_SHAPE_MULTIPOLES>
432.77
17.53
2.89
1.37
17.08
0.75
0.3
9.85
-1.33
-1.74
-0.89
0.43
0.1
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.546

> <PUBCHEM_SHAPE_VOLUME>
256.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$