56401173
  -OEChem-04232418083D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.1980   -1.2939   -2.1806 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -2.0041   -1.7127 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    2.9213   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -1.4575    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    0.7849   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.8852   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    1.8506   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    1.7284   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    2.7353    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    1.9187   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -2.6772   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -2.2726    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.2531   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.7533   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.8684   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    2.3547    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    3.3617    1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.4717   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    3.1711    1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -3.5035   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -2.7122    2.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -3.9243    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -3.5350    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    0.7717   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.8584   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.8262    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.8750   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    1.9728   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.4559   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    0.8444   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -0.2126   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.3567   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    2.2152    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    3.9986    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    3.6584    2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -3.8110   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -2.4137    2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -4.5642    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -3.8720    2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56401173

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.14
10 -0.15
11 0.04
12 0.23
13 0.33
14 0.2
15 -0.18
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.36
29 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.56
7 0.28
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 4 11 12 13 rings
6 11 12 20 21 22 23 rings
6 8 9 10 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
035C9D1500000001

> <PUBCHEM_MMFF94_ENERGY>
63.5583

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16878212173388175595
12156800 1 12242622450008082042
12363563 72 14438638107867383267
12712778 12 18118669153790342936
12788726 201 18342178929387696768
14251740 79 18410574024181073724
14251757 5 18046924946172461628
14659021 117 18053369175090626808
14931854 50 18410004455682660246
15322534 239 18337119964935583734
15419008 42 15598054414775906518
16120349 306 18338232657643801136
16719943 64 18334857251683637762
167882 2 17829603964223445453
17627616 140 18117278048037204018
17974551 9 16900220200172519299
20775438 99 16472583869605836422
20832881 197 18057041531200700725
23466295 7 17825967084795593480
25265897 201 17411034542120553898
3027735 51 18411705391264467672
3383291 50 18266175218087850730
3797600 57 16315617074644448967
445580 42 18189903196196337680
5282940 2 18192429675768137976
57091435 65 17903649488331953730
57527585 103 18044685175845039766
6287921 2 17552349978143727290

> <PUBCHEM_SHAPE_MULTIPOLES>
483.8
7.52
5.98
1.9
11.9
1.86
-0.42
-4.4
3.88
0.9
-2.92
-1.04
0.95
-2.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.424

> <PUBCHEM_SHAPE_VOLUME>
273.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$