6436989
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    2.7523   -0.0551   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -2.1420   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    1.8191   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.4285   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    1.7877   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.3598    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    0.8061   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    2.9483    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.2191    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.6881    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -1.9129    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -1.5890   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.2055    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -0.9945   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    2.3644   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    2.3829   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -0.1420   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.5795   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541   -0.2293    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.0259   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    3.0805    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    3.8685    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    2.8366    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024    0.1544    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    1.6674    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476   -2.9982    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.6181    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -1.6735    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -1.2446   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -1.1641   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -2.6769   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.7262    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    0.7791    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -0.4719   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436989

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.42
11 0.14
12 0.14
13 0.34
14 0.45
19 0.15
2 -0.57
20 0.15
3 0.14
34 0.06
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0062387D0000003A

>  <PUBCHEM_MMFF94_ENERGY>
21.3917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16805324396753033244
12032990 46 18412822491031357404
12596602 18 16200146638046733930
12892183 10 14907914777017582063
13103583 49 17489320706094234731
13533116 47 18053382390990047859
14123255 352 10375876255445644107
14251710 61 18409730655828389318
14251732 14 18265636354695699662
14251740 79 17603311435948264450
14251764 30 17750251325452010859
14252887 29 18270673294218038624
14957384 54 10087630460857199078
15061688 2 10087651381347316665
17859628 70 17179140994519295779
193927 3 18334582347368502062
20388580 30 18334296512979069260
20403669 9 18410011030972258030
20621476 21 17701834193932509582
20645477 70 18047175626085908175
20871998 22 18340200907510606241
20871999 31 17458053855296072805
21061003 4 18202559601033617193
23403322 49 18408599253862913663
23590187 135 18408595955829118754
2871803 45 18187075165699515162
328317 168 8718831968286141883
4259306 186 18409162225143615030
4416823 128 18408881871358901749
5352402 22 17489595541214997198
5365585 94 18262248724399405418
57003041 14 18334573568577142613

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.1
2.73
1.14
7.9
1.09
0.15
-10.37
-0.62
-0.42
0.41
-0.88
-0.12
1.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.725

>  <PUBCHEM_SHAPE_VOLUME>
172.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
