33272007
  -OEChem-04192415543D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.3728   -2.2967    0.0397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.6654    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.4488    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -2.5060    0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.7298    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    1.1637   -0.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.5869    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714    0.0353    0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.4818   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.0852   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -0.1078    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.6465   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.2892    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.4962   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.4214    2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.0610    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -1.0889    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423   -0.0262    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.0924    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    1.4825   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.5784    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    2.1498   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.3870   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    0.9606   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -1.5878   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.1338   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.0936   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.0147    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    0.5081    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -0.9813    3.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.6875    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -1.7202   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.6024    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    2.1115   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    3.2328   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333    1.8593   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  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
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33272007

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.14
11 -0.06
12 -0.14
13 0.71
14 0.14
15 0.14
16 0.71
17 0.34
18 0.57
19 0.12
2 -0.23
20 -0.15
21 0.49
22 -0.15
23 0.16
24 0.15
3 -0.43
33 0.37
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.55
8 -0.62
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
6 2 9 10 11 12 16 rings
6 8 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10

> <PUBCHEM_CONFORMER_ID>
01FBB0C700000002

> <PUBCHEM_MMFF94_ENERGY>
63.4627

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259989254459288793
10688039 33 14706922939037272118
10693767 8 14045199428789136028
10912923 1 17749106686607759555
11724838 91 17530685445690151418
12236239 1 18040150725425143690
12596602 18 17822007601616296057
12616971 3 16732707147123101271
12633257 1 15357699738476262370
12730499 353 17275108357797854086
13533116 47 16298662777005464602
13685833 64 8142087559394781956
14341114 328 17821725039706832578
14528608 73 18272650138751785325
15183329 4 12535631565834922689
15475509 35 8213879024891795156
15788980 27 13045947910682951923
17844677 252 15985108487971879993
19377110 9 17676209074349901003
20511986 3 17821998801497175303
21033648 29 17704060803234781179
21150785 3 17632853136365356085
21315763 178 17603580829102485545
22061861 79 16272211855983421789
221357 26 16128658535460683152
22224240 67 15791726452067787544
22289505 5 17418374671399553432
2303208 19 17632585967608450463
23559900 14 18123185702127471003
239999 70 17917713491765359798
29717793 49 12319738081181014304
300161 21 18113616768668574135
3472631 163 18339082691817006820
34797466 226 17989212551213598205
4073 2 18259990383382027739
4325135 7 18333168375662959303
4340502 62 16298389058560381290
465052 167 8862937299327774520
5104073 3 18261678056716262171
53794403 172 18196369445238620624
59682541 52 16343707590915762044
8988823 20 15357699690714735526
960060 61 13686291387707739898

> <PUBCHEM_SHAPE_MULTIPOLES>
435.89
17.94
1.92
1.46
11.19
0.29
-0.02
-6.67
-0.01
1.92
0.01
-3.06
0.2
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.683

> <PUBCHEM_SHAPE_VOLUME>
246

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$