70829923
  -OEChem-04192420383D

 48 48  0     1  0  0  0  0  0999 V2000
   -3.3419   -1.1430    1.4491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.3278   -0.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -0.5183   -1.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.1578    0.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6859   -0.3973    1.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6312    1.1198   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    0.5980   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    0.3891   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.5860    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.6041    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.5523    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9646   -2.6169    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.4150    2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.8335   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    3.1843    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -3.7188   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.2395    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    1.7954   -2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    1.0345   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -4.7073   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -0.0483   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.5592    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.4140   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    1.1911   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    3.2543   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    2.5980    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -2.1373    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -1.3055    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.5705    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -3.0837    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.1106   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.1517    3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    1.3509    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.6073    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    2.4272   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    2.7364    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    3.1268    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    4.2489    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -3.2762   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -4.2546    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    0.2498    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -0.3335    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -1.2550    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    2.3443   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.9716   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -5.1928   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -5.4857   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.2066   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70829923

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
11 0.2
14 -0.15
18 -0.15
19 0.16
2 -0.62
21 0.36
3 -0.56
35 0.15
4 0.14
44 0.15
45 0.15
5 0.43
6 -0.14
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
4 4 7 9 11 hydrophobe
6 2 6 8 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0438C76300000003

> <PUBCHEM_MMFF94_ENERGY>
60.7507

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 327 17269226099242768059
12714826 92 18186804711846237024
13931106 250 18192688241452926598
16945 1 18270398412000120945
20600515 1 18122654839652360452
20602899 9 18342450435244179590
20645476 183 16588022390132456740
20905425 154 17751059346165169995
21421566 26 18042702765381090294
22889148 1 17389905089245033119
22907989 373 17894916225964482420
3027735 51 18055067662414209600
5262128 65 17186978914191206023
5283178 26 18270134503355482198
57527585 103 17180266408572932531
5845 1 11841033434392293909
81228 2 17465922162589284217

> <PUBCHEM_SHAPE_MULTIPOLES>
424.08
5.63
4.27
2.23
7.21
5.34
0.02
0.33
1.26
-1.06
0.89
-1.28
-1.05
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.938

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$