5319691
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    3.2013   -1.0767   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.8425   -0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4502    1.3553    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.4160   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -1.6684   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.5469   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.6399    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    0.5534    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -1.4630    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    0.1500   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -0.1479    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.7653    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.0065    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -0.5440   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    1.6501   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.6522    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.6610   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.2023   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -2.0170   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -2.4859   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    0.7739   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    2.4770   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.6579    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    2.9698    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    3.4498    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    2.5016    1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    0.6519    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    0.0585   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.8470    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -1.3920    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.2817    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.0235    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.2564    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7873   -0.6772    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -0.7704   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -0.6544   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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 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>
5319691

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.14
12 0.06
13 0.14
14 -0.3
2 0.14
27 0.15
28 0.15
35 0.15
36 0.15
5 0.06
8 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 6 7 hydrophobe
5 2 3 4 5 8 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>
3

>  <PUBCHEM_CONFORMER_ID>
00512C0B000000AE

>  <PUBCHEM_MMFF94_ENERGY>
35.6891

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18342739636829970100
12932764 1 18411710893703214381
13705890 14 16226059859343957306
14251717 144 18411132554365032567
14787075 74 18334296474798921962
15375462 189 18189059702562140931
15501101 241 18334858315975619517
15775835 57 18269275827481067685
16945 1 18340764948512055060
20279233 1 17458627847937303523
20539784 86 18409736191719610417
20559304 39 17918557925190591049
20645477 70 18408036308589588287
20653091 64 18336551512537984888
20711985 327 18201440229482066471
21501502 16 18338237059679512477
21524375 3 17699284683253175697
21730867 7 18334295409145768789
2255824 54 18270685405772884741
23419403 2 16736598267039150330
23557571 272 13830123980511471907
2748010 2 17625537882919587046
276578 36 18340207517670769332
3248919 1 17418098702670837661
528862 383 18337379522155677276
581208 293 18260824946813429389
58734985 188 18271233959259323144
7364860 26 18342735251605011788
7615 1 17775005691837961985
81228 2 17403730056511177244
81539 233 18187643677804357572
9999458 23 18116994584021312844

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.13
2.18
1.42
7.24
0.58
-0.35
-0.95
-0.43
-2.39
-0.66
0.07
-0.31
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.693

>  <PUBCHEM_SHAPE_VOLUME>
174.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
