6437572
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.3569    0.6166    0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -1.4621   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.1337    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    0.4920   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.7040    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.2092   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.0325   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    0.8224   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    0.2903   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.9729    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    2.0340    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.9965   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -0.8383    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.9556    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    0.5281    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -0.0005   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    1.5681   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    1.8002    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    0.4474    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    0.4777   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -0.8849   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.2711   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    1.7620   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.8360   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -1.7245   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -1.4025   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    2.4276    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    2.3792   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    2.4356    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.6721   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -3.0874   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -1.6875    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -0.0779    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.5681    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -1.7901    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437572

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
11 0.28
12 0.28
2 -0.56
23 0.15
24 0.15
6 0.14
7 0.56
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00623AC40000008F

>  <PUBCHEM_MMFF94_ENERGY>
23.4484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17203326745383417423
11405975 8 18337389331882353265
12032990 46 18259989266679337725
12616999 72 18114753715189156500
13296908 3 18410007728263278549
13705890 14 18333450924165151036
14251718 22 17458354043687950166
14251732 14 16009899228025093635
14252887 29 18335420196592999080
17834074 16 18187365437112204363
18186145 218 17968089781428834357
190213 19 18259981578825151485
19026448 4 18334007285602063981
1986462 14 17603866672292908639
20281475 54 17489298711518888215
20432913 95 18341895207963599387
20645477 70 18272641316625449583
20671657 53 18199187291850194526
21065201 7 17530958055912313885
21079973 296 17822290240634508577
22485316 2 18343579672767567375
22943178 12 18261103063226064973
23402539 116 15430303750679637997
23532345 1 18342166817015588597
23557571 272 17894898625310225293
23559900 14 18040714749310130716
23590187 39 18260275169910008875
312423 11 18059027107002462480

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.08
1.66
1.18
2.7
0.27
0.24
2.95
0.97
-2.08
0.13
0.99
-0.01
1.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.079

>  <PUBCHEM_SHAPE_VOLUME>
162.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
