54657216
  -OEChem-04192418323D

 65 68  0     1  0  0  0  0  0999 V2000
    4.7168    0.4858   -1.4231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -1.5675   -0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.0008    2.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    2.3826    0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -3.2768   -1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    3.9224   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    0.1727    0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.4802   -1.8350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    2.3899    0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733   -1.0802   -0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8862   -1.9891    0.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0764   -0.8021   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.4277   -2.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727   -1.4700   -1.9750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6965   -2.2021    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.0863   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.2007    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496    0.4959    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.8938    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.0860   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.1615    1.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    1.7594    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -0.3579    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    1.5504    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.4964    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -2.1991   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -1.6898   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    3.4915   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -0.4859   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -2.4532    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    4.1329   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -0.0454    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -2.0127    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954   -0.8087    2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.3085   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -1.6963   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -2.9854   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -1.7140   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -0.0219   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -0.3515   -3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    0.5604   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -2.4527   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -2.7749    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -2.7962    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.1009   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -1.0189   -3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    0.7276   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    1.3564    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636   -0.3608    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    2.5678   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1738    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.4903   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    0.3325    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -2.1014   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -3.2708   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    2.1677    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -3.3916    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    4.4663    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    3.3717   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    0.8912    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.6061    3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.4652    3.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    6.0942   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    5.7376   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    4.9980   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 52  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  2  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54657216

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
223
207
149
43
82
128
242
122
216
138
158
60
239
191
246
143
222
31
174
76
211
25
185
254
241
136
209
215
230
96
201
91
135
100
12
257
14
154
109
210
86
63
189
42
245
65
166
152
97
127
5
157
146
170
55
107
192
197
57
90
120
199
243
19
151
15
193
95
38
228
41
175
164
2
59
134
240
131
150
26
238
75
267
74
147
113
190
132
24
248
46
33
200
71
260
39
139
92
188
84
144
244
236
21
45
265
116
22
235
194
93
198
17
114
7
141
48
133
259
255
145
153
176
264
169
66
68
23
124
252
6
177
83
142
110
214
178
250
104
180
237
167
268
77
261
54
186
173
9
213
220
51
231
118
168
187
171
101
106
72
183
112
130
119
148
226
35
225
78
121
251
212
64
266
221
56
140
165
218
202
117
67
234
80
172
159
29
87
184
155
49
156
20
227
123
28
8
102
253
205
125
203
195
219
85
247
105
208
69
269
129
103
44
10
196
98
204
206
232
32
162
70
115
263
161
233
3
88
94
30
137
160
58
256
50
181
99
224
179
249
53
47
34
73
79
217
40
229
108
36
16
126
18
61
37
81
11
62
262
4
163
258
52
111
13
89
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 0.3
11 0.28
14 0.28
15 0.28
16 0.06
17 0.54
18 0.3
19 0.09
2 -0.56
20 0.57
21 0.08
22 -0.15
23 -0.15
24 0.12
25 -0.15
26 0.44
27 -0.14
28 0.57
29 0.18
3 -0.36
30 -0.15
31 0.06
32 -0.15
33 -0.15
34 -0.15
4 -0.57
5 -0.57
50 0.15
51 0.15
52 0.37
53 0.15
56 0.37
57 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
7 -0.66
8 -0.73
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
6 19 21 22 23 24 25 rings
6 2 10 11 12 13 14 rings
6 27 29 30 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
034200C000000001

> <PUBCHEM_MMFF94_ENERGY>
111.0614

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 16961601411608336844
11578080 2 17241052118508131420
12422481 6 18058444305472504003
12633046 712 17894347782879992035
12788726 201 17826813438314039444
13165054 189 18052551980106543833
13224815 77 17489586723652679194
14251757 17 14851888019710589558
14725015 67 17330285965530905111
14840074 17 18272081756039378544
15001296 14 18057040422730009476
15297060 5 17274555338014432334
15840311 113 16340910326704355713
1813 80 18411411787294974792
20642791 178 18201444722329049207
23559900 14 18263641925843331720
35225 105 17246963922501430028
392239 28 16558744599019776586
469060 322 18270943675304721390
5081480 168 18040148543750945917

> <PUBCHEM_SHAPE_MULTIPOLES>
677.86
9.84
4.68
2.77
0.55
7.29
-0.33
-2.49
2.01
4.29
-2.22
0.37
-1.36
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1436.682

> <PUBCHEM_SHAPE_VOLUME>
374.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$