56851709
  -OEChem-04242421403D

 53 55  0     0  0  0  0  0  0999 V2000
    4.7788    2.5527   -0.7445 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   -2.5640   -0.0349 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5233    3.5797    0.5357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9735    0.2989    0.9292 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -0.5376    1.4363 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -1.2089    2.7454 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8117   -0.2263   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274    1.2955    1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1992    0.5210    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    0.3011   -1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -1.4456   -2.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.8764   -0.6675 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.1054   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.0418   -0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.4215    0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708    1.3967    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    0.3664   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.3325    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -0.6622   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028    1.9460   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -0.7449   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1390   -1.2229    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -1.9069   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -1.2324   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.1009    1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -0.7238   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -0.4538   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    0.0528   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918    1.4248   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -0.8500    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821    1.8941    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -0.3809    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    0.9911    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5038    1.7854    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    2.2575   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    1.2301   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -0.0735   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    0.7713    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655   -0.5142    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.5696   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8183   -0.9556   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5864    2.6597   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9142    1.5076   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4290    2.5321   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -1.9288    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4408   -2.0117    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -1.4624    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059   -1.0839    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -2.5290   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -2.5252    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -0.6049   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063   -1.0703    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886    1.3384    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
 10 21  2  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
56851709

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
163
64
108
151
135
126
106
83
149
81
157
87
69
52
129
26
36
82
136
145
48
158
107
68
127
117
45
78
56
152
123
113
51
58
137
43
134
138
118
153
132
105
40
120
140
109
130
114
13
112
61
31
99
124
91
115
42
15
133
161
95
142
141
100
77
139
41
159
102
122
39
131
97
98
148
119
10
44
47
35
128
32
37
59
162
94
8
104
75
76
147
14
70
67
84
3
155
93
86
125
116
12
9
23
72
50
17
49
80
46
121
1
11
74
21
34
30
103
156
18
73
54
143
60
16
5
79
101
53
57
4
110
90
144
62
92
154
29
65
146
28
160
111
71
20
63
25
6
66
22
88
85
7
19
89
27
96
55
24
38
150
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.57
11 -0.57
12 -0.76
13 -0.55
14 -0.42
15 -0.42
16 0.5
17 0.5
18 0.27
19 0.27
2 -0.18
20 0.5
21 0.57
22 0.11
23 0.36
24 0.62
25 0.58
26 0.12
27 -0.18
28 0.03
29 0.18
3 -0.18
30 0.18
31 0.18
32 -0.15
33 -0.15
4 1.38
45 0.37
5 -0.24
51 0.15
52 0.15
53 0.15
6 -0.38
7 0.06
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 11 acceptor
1 14 donor
1 6 acceptor
1 8 acceptor
1 9 acceptor
5 5 15 24 25 26 rings
6 12 13 16 17 18 19 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03637CFD00000002

> <PUBCHEM_MMFF94_ENERGY>
87.3531

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334295362481487555
106641 1 18186804686672434603
10883706 142 18408321090532951930
11115154 58 13830138299131402730
11135609 127 18059846325481794776
11136131 41 15574982928544916867
11456790 92 18114170922803735024
11719270 70 14779266389092664346
12539765 74 17632303371523892086
12592606 108 11602825713603747073
12596602 18 17968096374926080145
12664476 115 17775281652435244105
13383668 251 17386004035481208261
13617811 41 14620798211040947098
13668630 136 11887948865478850085
13692114 37 17022908973298768130
14849402 71 18271525402781924465
14904525 67 18267863892086947485
15183329 4 15698001833788454602
15461852 350 10953458531749036283
1577012 14 18201433705585077782
15840311 113 18410295809485103764
16992727 255 17275100652394351766
1754908 1 17530966890733979721
18608769 82 18412546544221233003
19301679 30 13768468836045716650
20105231 36 13768196170506068248
20157964 124 18342457033247674982
20715895 44 18343865546323500100
21033648 29 17531246223307772328
22224240 67 16877662361502446419
22956985 138 13914538891513752872
23576562 1 14619927431938759665
249057 3 14692563334764437527
2838139 119 18410566306367358204
3633792 109 17989210340028328686
3711267 37 17917722283843730665
397638 26 17022900159956804272
4073 2 18131915966312612567
4093350 32 18041554742251427242
4149490 64 18412829054058877786
4173938 188 17894917378070759315
439807 62 8286203851082054076
4403749 210 18186799180920168871
5104073 3 15937517157475867677
5470011 282 11312052167346711266
59682541 35 17894912936156695945
6081469 158 12463579469856436560
9689198 14 18334575733028994267
9953998 17 17967537874838469107

> <PUBCHEM_SHAPE_MULTIPOLES>
647.01
30.47
2.5
1.77
27.62
1.43
-0.42
13.66
-6.93
-4.88
-0.28
1.81
-0.5
1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.108

> <PUBCHEM_SHAPE_VOLUME>
385.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$