54691664
  -OEChem-04242415373D

 35 37  0     0  0  0  0  0  0999 V2000
    2.4957   -1.1875    2.6929 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1547   -2.8754   -1.6694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.8414    1.8678 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    3.5245    0.7001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -1.9866    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -3.1312   -1.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.8863   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -1.0032   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.2588    0.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    2.3911   -2.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -0.0833   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -0.4460    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.2521   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    1.8743    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.7339    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -2.6290    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.2861   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.2724    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.2554    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    2.4587    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936   -0.9079    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.4500   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    1.8812   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.8763    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.5183   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -1.6816   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.7188   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -3.6318    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    2.8085    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    4.2455    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.0520    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    1.3154   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -2.7841    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.3547   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -2.9032    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 23  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 32  1  0  0  0  0
 24 26  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691664

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
122
64
3
182
162
22
165
150
32
8
95
210
136
174
1
108
86
218
30
155
61
183
176
79
112
212
195
134
87
179
99
186
24
129
83
69
115
2
222
158
45
36
52
224
152
43
202
55
198
84
94
46
143
123
132
7
78
103
104
211
58
57
90
151
37
111
89
47
197
120
196
31
228
33
167
40
109
156
49
13
62
77
10
147
130
140
193
131
80
127
21
128
166
145
184
23
6
72
38
25
9
125
126
53
88
189
68
92
187
138
59
117
177
11
214
185
5
119
14
54
75
230
42
35
41
208
93
121
144
17
148
97
73
231
206
213
188
113
160
201
100
34
135
26
192
85
169
209
70
76
12
175
142
106
71
157
91
149
81
27
153
65
19
200
39
221
194
50
154
15
168
114
204
101
215
220
28
118
164
60
96
207
171
163
190
51
199
105
146
137
225
107
16
223
63
133
18
181
102
139
29
116
191
159
20
226
74
229
173
141
217
205
98
161
67
178
110
219
48
170
82
66
172
44
203
124
56
227
180
216

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.56
11 0.06
12 -0.01
13 0.02
14 0.1
15 0.12
16 -0.14
17 0.62
18 0.29
19 0.12
2 -0.18
20 0.57
21 0.18
22 -0.15
23 0.54
24 -0.15
25 -0.15
26 0.18
27 0.37
28 0.15
3 -0.08
31 0.37
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.29
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 3 11 12 13 14 rings
6 19 21 22 24 25 26 rings
6 8 11 12 15 16 17 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>
27

> <PUBCHEM_CONFORMER_ID>
0342875000000004

> <PUBCHEM_MMFF94_ENERGY>
56.5616

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17541686927204357465
10928967 22 18272104789728370150
12156800 1 14745672877127352276
12363563 72 18343011203396126650
12553582 1 18408890602879585650
12633257 1 17344938319486579459
13947920 24 16229457518341778438
14114206 34 18041002804192764290
14114207 22 15801542585999260851
14251757 5 18123483674257564828
150020 26 14402700183233738181
15664445 248 17388814472916955325
17809404 112 18127102269950784034
20775530 9 18337957890857263374
21285901 2 17683771652812151525
21315764 21 15721334466793872146
21475661 188 10373667371277730211
23728640 28 17982740670631784513
238 59 17900815256260844520
58260988 647 18130772483267634839
70251023 43 18340488979594006835

> <PUBCHEM_SHAPE_MULTIPOLES>
513.96
8.4
4.45
2.55
9.35
0.99
0.02
-8.1
-2.85
-2.6
-0.43
-0.72
-0.34
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.042

> <PUBCHEM_SHAPE_VOLUME>
292.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$