309695
  -OEChem-05251310313D

 55 57  0     0  0  0  0  0  0999 V2000
   -3.7068   -0.5981   -4.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5038    0.9718    0.1884 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    0.0560    1.1627 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801    2.9445    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    1.3050    2.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.8400    1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2174    0.9571   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.1934    0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    1.6040   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    3.5014   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.0500    2.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -2.3954   -0.4293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -1.7176   -0.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -1.9955    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -1.2267    2.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -2.5507    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.8352    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572   -2.8616    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -3.4214   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -3.5769   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -1.0758   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.2127    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    2.3962    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.5714    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.1803   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -1.3560   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -0.1807    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7234   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.4517    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    2.1176   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.8404   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.5675   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    0.9983   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.7254   -1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.4407   -2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    2.4121   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -1.7888    3.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650   -1.0690    3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -1.1486    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835   -2.9885    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.0722    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -3.9842   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -4.2538   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -2.9491   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    2.1589    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    3.1602    2.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -2.3623   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.0594   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0827    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281   -0.9558   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    1.1468    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8079    1.7898   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.7753   -2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    0.3002   -2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    1.9942   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  2  0  0  0  0
  6 24  2  0  0  0  0
  9 36  1  0  0  0  0
  9 55  1  0  0  0  0
 10 36  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 44  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 32 52  1  0  0  0  0
 33 35  2  0  0  0  0
 33 53  1  0  0  0  0
 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
309695

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
228
86
138
232
179
222
157
196
170
136
213
169
153
139
61
117
3
201
205
176
5
74
144
225
44
78
241
29
166
215
21
84
220
233
178
24
207
26
8
41
164
58
141
214
72
243
47
4
81
216
161
129
242
194
105
39
123
142
147
57
134
80
185
27
187
115
131
114
174
99
46
211
1
186
51
112
182
73
116
42
223
49
25
43
16
195
14
52
111
148
95
77
12
23
9
20
132
92
37
71
140
190
172
28
45
56
230
155
85
154
177
93
130
143
231
15
94
64
202
19
62
89
110
31
152
238
234
13
125
204
98
218
135
146
184
200
83
197
149
189
60
100
91
163
145
48
17
240
87
7
127
181
198
68
11
192
6
160
79
38
34
237
133
120
40
109
219
156
35
212
180
150
50
70
167
103
229
209
18
66
107
33
55
158
126
217
173
67
101
151
59
96
102
32
118
106
128
137
90
236
63
165
30
54
224
22
122
76
235
69
203
239
82
226
183
227
75
113
159
171
193
53
199
244
206
162
121
191
88
97
36
210
124
221
175
119
65
108
168
104
208
188

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.18
10 -0.57
11 -0.73
12 -0.55
13 -0.55
14 -0.14
15 0.44
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 1.51
20 -0.15
21 0.12
22 0.57
23 0.34
24 0.69
25 -0.01
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.2
30 0.08
31 0.09
32 -0.15
33 -0.15
34 -0.15
35 0.18
36 0.63
39 0.15
4 -0.36
40 0.15
41 0.37
42 0.15
43 0.15
44 0.37
47 0.37
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 -0.57
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
3 9 10 36 anion
6 14 16 17 18 19 20 rings
6 21 25 26 27 28 29 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0004B9BF00000002

> <PUBCHEM_MMFF94_ENERGY>
98.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.01

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17988929943046114102
10675989 125 16598418027982373613
10816530 145 18190746538262695315
11112241 14 18048042866167822153
12156800 1 17609733757081888211
15351334 14 17202784634669560526
17492 54 17969480664481925295
19309040 13 16628300718247165275
469060 322 17241058660255227127
484985 159 18335982068920994799
4918590 53 17203319014975333538

> <PUBCHEM_SHAPE_MULTIPOLES>
683.28
17.38
3.9
2.84
50.67
0.97
0.93
-6.67
0.07
-5.17
-0.42
-5.37
-0.35
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1449.967

> <PUBCHEM_SHAPE_VOLUME>
384.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$