10444425
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
    0.9500    0.0316    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   -1.5492   -1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -0.0004    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.8260   -0.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3164    0.3813   -0.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7596   -0.3873   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.0812   -0.3136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9040    1.5385    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.0033   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -1.8412    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    2.7333    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.2104    1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -3.0839    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.9572   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.2089    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    1.0174   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    2.2781    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -1.3403   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.7441   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.0989   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -0.3955    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    2.8689   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.2731    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.3493    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.2451   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    0.9941   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -2.2055    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    1.9995    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    3.5165    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    3.1959    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -0.7367    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174   -1.9938    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -0.5052    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -2.8810    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -3.8561    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -3.5108   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -1.5792   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.9520    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    1.2638   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.6887   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    3.0741   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    2.6279    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    2.0875    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  6  0  0  0
  8 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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  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
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10444425

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
14 0.66
15 0.34
16 0.28
2 -0.57
3 -0.56
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 10 12 13 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
009F5E8900000057

>  <PUBCHEM_MMFF94_ENERGY>
50.2072

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260627799685556
122479 349 18340206293325482552
12491281 212 17988362542525320425
12507560 14 17759229701154763018
12532896 13 18265900155401717699
12633257 1 18042109995707278216
13140716 1 17906459075337711841
13380535 76 18341043030385162382
13764800 53 18408612473782657280
14787075 74 18272650130637156713
14817 1 10537555081298354531
15279308 16 18411701019283204790
15295992 7 18193291692773564426
16945 1 18409174298602528599
18186145 218 18194118508327343596
18981168 100 17913804719265075300
20510252 161 18408602599763776155
20653085 51 17985835830518532909
21501502 16 18341044142829294532
21524375 3 17971193629834436955
22182937 141 18413114960871528312
23402539 116 18338502119465051063
23419403 2 17414138429217973523
23557571 272 18264501756768003574
23558518 356 18408889520838184685
23559900 14 18339914919119249514
2748010 2 18191605072238898631
4340502 62 17680162776889061353
474 4 18196935470039946449
526903 126 18411132520153221009
57672749 33 17257381167714081115
6049 1 18269578125007914054
633830 44 18055070961155165765
7097593 13 18042947802066667378
7364860 26 17328862098173726591
81228 2 18041860500666858099
9709674 26 18413106147936104086
9981440 41 18341036493698275714

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.18
3.13
1.21
6.17
0.07
0.21
3.59
0.25
-1.75
0.64
-0.43
-0.32
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.826

>  <PUBCHEM_SHAPE_VOLUME>
197.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
