12005198
  -OEChem-06192423193D

 32 32  0     0  0  0  0  0  0999 V2000
    2.5796   -3.7786   -0.7220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -2.6311    0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.3698    0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636    3.3381   -0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.0311    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.6418    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.3720   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -0.7735   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.8342    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    1.2372    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    1.6387    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.5470   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -1.7701    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -1.2496   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    1.2854   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -2.1566    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    2.5478   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.1492    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.2243    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -1.7005   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.8860    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    2.5795    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    0.9367   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.0709   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -2.1604   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -1.5639   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373   -0.7265   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    0.5666    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938    2.2524    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    1.4058   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.4735   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115   -2.1592    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  3  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12005198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 -0.15
12 0.2
13 0.57
14 0.14
15 0.14
16 0.35
17 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.48
4 -0.56
5 0.12
6 0.3
7 -0.14
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 acceptor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B72F4E00000003

> <PUBCHEM_MMFF94_ENERGY>
55.9683

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18412259506765566871
12553582 1 17904192638180900091
13583140 156 17538025571397612185
14115302 16 17844800400498172387
14181834 199 18187077343685511262
14250199 8 18338237068063179395
15490181 8 18336264634634860538
167882 2 18335426794459084484
16945 1 18117830006836830251
1741750 31 18047470312271641248
17804303 29 17414143612795145483
1813 80 17979361854536251070
19591789 44 17257653846714002163
20645477 70 18338509743163798479
20671657 1 18338526222383665941
20671657 53 18051694334785973946
21339142 126 17328582822262807490
21499 59 18262516030025389532
21501502 16 18343295960160413639
21524375 3 18044366356512656248
21634736 98 18341613668172294566
2255824 54 18336825286506621090
23366157 5 18333727988231891970
23402539 116 18198903793839119964
23419403 2 17608696839621649906
23552423 10 18338790126954961403
23559900 14 18200861886139172026
23566358 27 18411708664288315295
23598291 2 18053956056063718961
3071541 12 18409453548780599714
3091708 16 9115003582911885330
352729 6 18047480203422737104
4175511 71 17978802207269716218
4409770 3 17688876758224876362
474 4 18334292076156435568
53777708 50 18342740698108742343
6992083 37 17551806819288615528
7364860 26 18340768148309935888
81228 2 17546452172308482002
84936 182 18342738541867024192
90316 7 17471847005254539274
9981440 41 18194398016694323280

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
7.01
3.96
0.98
3.78
0.49
-0.04
-1.97
-1.77
-6.38
-0.81
0.13
0.13
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.025

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
