2564767
  -OEChem-06192423183D

 29 29  0     0  0  0  0  0  0999 V2000
   -4.2179   -2.2192    0.7398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -1.8253   -0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -1.2681   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    0.9289   -0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.2140   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.9332   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -0.3304   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.9399    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.0486    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.5910   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.3513   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.6793    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.4140    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -0.5500    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.0226    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    2.2559   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.6037   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.1176   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    2.9305    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    1.8341    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    2.9150   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    2.2890    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    2.4627    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.2804    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.3596    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.1069    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -1.9044    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -1.3823   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508   -3.0589    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2564767

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.08
11 0.57
12 -0.15
13 -0.15
14 0.35
15 0.28
18 0.15
19 0.15
2 -0.36
23 0.15
24 0.15
3 -0.57
4 -0.66
5 0.44
6 -0.14
7 -0.15
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 6 7 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0027229F00000003

> <PUBCHEM_MMFF94_ENERGY>
45.6942

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18334016124718481955
11471102 22 18341893021640603504
12006461 19 18334580135286258435
12251169 10 18201717357709208980
12382932 28 18055915390105503374
12633257 1 18129962082625394107
13140716 1 18341331076620001656
13296908 3 18259981578555996117
13740256 8 18338238159613029330
14123255 52 10447657876697558099
14251710 61 18334579040043432075
14251731 5 18335987488779715538
14252887 29 18116154544247021449
14965852 173 18339923710194416508
15375462 189 18058451078751948257
15422964 175 18116436036662213203
16945 1 18269546316079355516
17804303 29 18339651027084072927
17841504 4 18343015588605520488
19107657 162 18260544567253871843
19422 9 18261402108961371764
20281475 54 18261399935533820700
20361792 2 16805326604255707053
20442098 301 18272646882876593566
20559304 39 18339366386679989980
20645477 70 18264190556507253831
20681677 274 18411698802837331369
20871998 22 18261113014770732773
21501502 16 18412263921939498196
21524375 3 11095350507081264557
22445834 79 18342739658420799069
23559900 14 18409160008961575937
2748010 2 18268413686211876916
4416823 128 18407761417301837326
458136 41 18122629611400046416
5104073 3 18342174449124670376
5486654 36 18263654978026904227
5493415 88 18337947888184165048
5902787 121 18264201418674529042
8809292 202 18264488377997273024

> <PUBCHEM_SHAPE_MULTIPOLES>
293.84
7.4
2.55
0.98
2.09
0.37
-0.06
5.45
2.22
-0.16
0.41
0.25
-0.09
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.462

> <PUBCHEM_SHAPE_VOLUME>
175.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
