21933618
 OpenBabel05082101323D

 45 45  0  0  1  0  0  0  0  0999 V2000
   -0.6327   -0.2487    1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    0.3141   -0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -0.7408   -0.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3853   -1.1521    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    0.2966   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.0515    0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8218    0.9436    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -0.9296   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -1.4048    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -1.9881   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    0.5794    1.2962 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0826   -0.1160    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.3300   -1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    2.0135    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -0.2916    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -1.2048    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.3969   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616    1.0583   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    1.8865   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.0731   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.2400    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    1.8771   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -0.5993   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.3964   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.4720    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -2.0416    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -2.6158   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -2.6598    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.5232    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   -0.6024    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.8109    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.7579    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    2.2213   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    1.6527   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.9122   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    2.2748    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927    2.7062    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    2.2260   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -2.2114   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.2329    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    1.1237   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    1.4431    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165    1.6234   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    2.9458   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    1.7842    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  1  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21933618

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.28
15 0.66
16 0.34
17 0.66
18 0.06
2 -0.57
3 -0.43
4 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 2 acceptor
1 4 acceptor
3 5 12 13 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
014EAE32000000DA

>  <PUBCHEM_MMFF94_ENERGY>
55.6262

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17313934235035624309
11045977 3 8718824293047650181
11287383 113 17967254225458358627
12011746 2 8935007005505604648
12236239 1 16877939447433737967
12251169 10 9511461125920606584
12616999 72 18411699881206659006
12788726 201 17988083279224574753
12916748 109 17967536766024659113
14251718 22 18334859441678933383
14366163 111 18113337492145491228
14573314 32 18411981343293024405
15048467 5 18260266347799262997
15239154 128 18259984834268034477
15375358 24 18341893004455634874
16752209 62 16845293778683885235
17349148 13 10231747907916852489
17834072 33 18412825815214536925
17844677 252 18261117378568457093
17862501 102 11024112044620756269
17959699 21 18260269642081441916
1798214 20 17775566437818974278
18186145 218 17822567218453470999
18222031 100 14692567710729470336
200 152 18343019982573004346
204376 136 13118004396445367865
20645477 70 17346319336166035956
20871999 31 18413109433512121913
21150785 3 16128079135787857269
21250096 35 17346597478026624291
21524375 3 12685091484022461538
21637258 2 14764360293223396260
221357 26 18342731919486025457
22646028 1 12895352196524711901
23402539 116 17822003199237776812
23402655 69 18412826876118964222
23557571 272 18334012774596674460
23559900 14 18269270171595012938
2871803 45 18202571661744668710
3004659 81 18338234856567043766
314173 85 16056881320860863280
3323516 105 18411978070132286305
351380 180 9511463316380450727
4047638 21 16153708734877994538
465052 167 17346603014645911023
474 4 16732991980516382804
4990 188 18335138682845343275
5281201 14 18408605846505682053
5283173 99 18339358544138415664
542803 24 17821728342473275423
543358 83 18340208483895648338
58051976 100 17988354996695121023
6333272 397 11458425725898008840
7164475 11 18270123384001715800
77779 3 18335700512139322031
960060 61 18131628984738532166

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.74
1.81
1.15
6.41
0.19
-0.01
0.21
2.67
0.08
0.06
-0.64
0.18
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
729.053

>  <PUBCHEM_SHAPE_VOLUME>
216

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
