5284507
 OpenBabel05082101313D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -2.7671   -1.1240    0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.0539    0.0733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4347    0.9092   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    1.4377    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    0.3083    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.2982    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.4561    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    0.8399    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.4204   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -1.5177    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.1363   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.2960    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    0.2956   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -0.2293   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -0.1453   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    1.5060    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    0.3182   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    1.7702   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.0820   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.0971    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.0362    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -2.3878    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -1.4008    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    1.8131    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.2756    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.9926    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -0.9916   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -2.3830    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -1.7105   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.7603   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -0.7295   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.7142   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.6129   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.1129    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813    0.3234    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -0.6321   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    0.6277   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -0.3112   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -1.0756   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    1.8078    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.3556   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559    1.3010    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284507

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050A29B00000089

>  <PUBCHEM_MMFF94_ENERGY>
30.3868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411135835609088984
10912923 1 18130505249606197427
10968037 39 18410009957810150143
11128504 68 17846778525022331460
11401426 45 15502374521692989175
11458722 120 8286206066963314871
11615757 297 17846780706596640976
117890 112 15285357319023194870
12815109 37 18260824899995998583
12916748 109 12607405498821135330
13533116 47 17023171679373344498
13675066 3 8214135257690851332
14123238 8 18114181930002606159
14123256 10 18410572898535281262
14251718 22 18272646870440065007
14251764 18 18113897140608966226
14251764 38 15357699677803597494
14528608 73 18342457058299780872
14787075 74 18410851088036142584
15375358 24 17240484684698510763
15531645 54 9367353647168596146
15788980 27 11963394028781975425
17834072 14 16370728110426798812
17834072 33 18060413629761374977
17834076 25 18334294262252415546
17844677 252 17275112721268303600
18222031 100 16773780503289841185
200 152 18259700086784505669
20279233 1 16732988596187498843
20621476 66 17678451975456229245
20645477 70 18042398041462277282
21728266 224 14346085268826302817
2297311 6 15769780173695793857
23035841 295 17632577149813673383
23402539 116 12107787419523247115
23557571 272 18272375221905792861
23559900 14 18199738301889725561
23590187 198 11386363738092934048
300161 21 18336261267454197185
34797466 226 18060142071843311820
351380 180 13334739037305991191
4072396 5 15647043863898263248
4325135 7 18343580754746021596
4463277 17 18412542098866505169
474229 33 18408038528681673538
4990 188 17417817223346502982
5104073 3 18041840584623964825
5283173 99 17096632228578637109
542803 24 17561084700304181769
5486654 2 18409730685587374190
58051976 378 18334297556619055662
633830 44 17989208123133801948
9971528 1 8214140755491804186

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
13.12
1.36
1.15
0.03
0.03
0.15
1.17
1.72
-0.71
-0.26
-0.1
0.03
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
614.181

>  <PUBCHEM_SHAPE_VOLUME>
200

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
