15225386
 OpenBabel05082101323D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.3001   -1.0364   -0.9543 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691   -0.7759   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    0.9379   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    0.5928    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -1.9286   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -1.1085    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -0.9270    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -0.2111    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    0.9113    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.2231    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    1.0713    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    0.0198   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    2.2312   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -2.9001    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -2.1124   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -0.9548    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -1.6614    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -0.3746    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -1.9341    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    1.5473    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    1.8550    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439   -0.2878   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.6958   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    2.1371   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    2.8593    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15225386

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 0.66
11 -0.15
12 -0.01
13 0.28
2 -0.28
20 0.15
21 0.15
22 0.15
3 -0.43
4 -0.57
5 0.23
6 0.06
7 0.41
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
4 1 5 6 7 hydrophobe
5 2 8 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00E8522A00000083

>  <PUBCHEM_MMFF94_ENERGY>
23.0153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18335700520713542694
12162725 195 18412544297372640203
12932764 1 17603868854052308011
13618510 140 18337398261013840588
14123255 52 18120940774445920028
14144814 61 18410294683544308435
14251717 144 18410289211671583815
14252887 29 12396295929161656600
15775835 57 18060419118460605984
18186145 218 18337114454049229623
20201158 50 18334576832414079816
20233049 118 17989202651298052984
20279233 1 16732702735890994843
20606313 2 18408884005725383336
20645464 45 17385446522813900035
20645476 183 18059851787957450591
20671657 1 18409735075418451798
21524375 3 18339923830733017230
21639500 275 18336534010488179821
231179 274 18113333107284419580
23402539 116 14476973267969893858
23557571 272 17060339626178143811
474 4 18335704935908183673
6333272 397 18408605872581791547

>  <PUBCHEM_SHAPE_MULTIPOLES>
253.78
7.2
1.85
0.95
2.19
0.42
0.03
2.02
-0.29
-1.34
0.33
0.09
-0.04
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.531

>  <PUBCHEM_SHAPE_VOLUME>
154.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
