24726783
  -OEChem-04192401103D

 32 32  0     0  0  0  0  0  0999 V2000
    6.7889   -2.1073    0.2134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -1.9486   -0.8865 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -1.4726    0.7724 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    1.0195   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395    0.6522    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    2.0245    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    0.7573    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.9476    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.6159    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.1261   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -0.5002    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.4463   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.9365   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.2358    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.5300   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    0.6423    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -0.7405    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.0361   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.2210    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760    2.6944    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    2.4694   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    1.2106   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    1.4200    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    1.5176    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    2.9594    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.0801    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -1.2686   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    0.1143    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.0593   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    2.3151    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.6084   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.2699    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24726783

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.42
11 0.29
12 0.09
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.18
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
5 5 6 7 8 9 hydrophobe
6 12 13 14 15 16 17 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>
2

> <PUBCHEM_CONFORMER_ID>
01794CFF00000001

> <PUBCHEM_MMFF94_ENERGY>
27.9356

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8502379953231807922
11128504 68 16732990829950216500
11578080 2 16662314102147434631
12107183 9 18269845233055691633
12596602 18 15984817181762755074
12633257 1 17774446095504808582
13288520 33 18407760326316782192
13402501 40 18343303626867577862
13533116 47 18265615570758142513
13551218 46 18413388739483011630
13862211 1 18342738572316475175
14123255 352 9727631718096909034
14123256 34 18335990809126922130
14251764 18 18059858410459053088
14251764 30 18187366540866162706
14420673 8 18411985728286341586
15196674 1 18412260662243605520
17804303 29 18411983593687361525
17959699 21 10519446099018820203
1813 80 17531241790242627084
19784866 240 18333737917979963472
20300324 65 11241967070750421356
21267235 1 18409173220264998514
21304304 249 18410014377263569119
21403212 168 18129949958191427121
21637258 2 17530957012287865784
22950370 63 18408888443028233664
23402539 116 17775282803296821933
23559900 14 18339633546504602321
2916195 48 11455891364433381799
3004659 81 18187364320921477472
328317 168 8862944983134893680
351380 3 18261108561301201042
4325135 7 18261395594398336788
465052 167 18338524139250524911
5104073 3 17844817082177712723
5207 217 9079111155251928017
559249 180 18410008793304287713
56633871 153 18201717345241707910
59682541 52 13190610600210550114
6138700 20 18409729530188677491
999808 66 18041010547781604899

> <PUBCHEM_SHAPE_MULTIPOLES>
349.59
14.06
2.31
0.93
17.53
0.17
0.23
9.9
-3.94
0.64
-0.02
-0.29
-0.02
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.996

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$