6438313
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    3.4486    1.9107    0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.5245    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.0252   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -0.0556   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.4884   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.3867   -0.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2707   -0.4944    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -0.8749   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.4372   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -0.0455    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -1.6952    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    0.7457    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    1.2923   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595   -0.7954    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -1.6203    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.1691    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.0684   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -0.3644   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.4386   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -1.2563   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -0.1171   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -1.5889    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.1021    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.9474   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    1.8066    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    1.9530   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    1.7822   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -1.6042    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -2.5192   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -1.9636    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.4686    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    2.0713    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251    1.5827   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    1.2791   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749   -1.7551    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788   -0.4677   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  6  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
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438313

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
12 0.45
13 0.14
14 -0.3
2 0.14
24 0.15
31 0.06
35 0.15
36 0.15
4 -0.28
5 0.14
6 0.06
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
5 2 3 4 7 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00623DA900000090

>  <PUBCHEM_MMFF94_ENERGY>
23.1423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18343585174620822867
114248 4 18343866632507270079
12916748 109 17967254217448679345
13675066 3 18040157326905896211
14123238 8 18202284719089895903
14251717 144 17918278649168499310
15375358 24 18412547617435308839
17834072 14 18413109450634007697
17834072 33 17846495971940108495
17834072 8 16515688822818261979
17834076 25 16415764132512615783
18186145 218 18341344330820251891
200 152 17917711284220747825
20279233 1 18409175419594274035
20369508 70 18410291389816218802
20645477 70 18273502251636869798
22485316 2 18409449197884095103
23402539 116 18187642475440127703
23402655 69 18131634478265668397
23557571 272 17531528676941051191
23559900 14 18040724666790686558
31174 14 18412820283914097880
5104073 3 18412830179212572777
522135 26 18407761439224865394
5374978 207 17847059978244527226
9971528 1 17821730537454810660

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.82
1.49
0.91
10.32
0.4
0.11
-1.21
0
-1.04
-0.1
-0.33
-0.05
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.898

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
