6455146
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.4193    0.0863    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.5721   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    1.6132   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -1.1789   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.1774    0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3329   -0.7610   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.6353   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    1.0357   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -1.5487    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.0750    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    1.1021    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    0.7463    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -0.0559    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -2.1826   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.5029   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -1.9000    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -0.7794   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -1.5117   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.3759   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.7560    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    1.0837   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527    2.0480   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -1.6202    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -2.5142    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.4629   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798   -0.9134   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    1.8690    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    1.5763   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -0.6269    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    0.9261    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.5861    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6455146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
11 0.34
12 0.66
2 -0.43
3 -0.57
5 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
5 4 6 7 8 10 hydrophobe
6 1 2 5 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00627F6A000000A3

>  <PUBCHEM_MMFF94_ENERGY>
33.553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16370724807765850735
10922049 32 18261398874998703854
10980938 120 18341608213600303582
11031198 65 18408044030703136508
11132069 177 16081087086816345081
11615757 297 18202282498586483641
12500047 106 16879621584502737629
12808571 1 17775569736575325743
12932764 1 18130210623513433541
13380535 21 18341331183872890718
13549 16 14476974379860001725
15219456 202 18186522090028589403
15775835 57 18343299301112324021
16945 1 18271797974143061838
17834072 14 9439411189735618342
17844478 74 18186519878173387333
18175812 5 17894630323124259383
18186145 218 17489866063634764600
19107657 9 17418097598621642825
19422 9 18131348609526825495
20233049 118 17274815809809651745
20528008 55 17894908517051982287
20645477 70 18337942382073288103
20828058 19 8646501729386705732
21501502 16 18340475763874187631
22854114 111 18408599258152476220
23419403 2 17337088922950411127
23557571 272 16660357039952770077
25 1 18410572924837977932
2748010 2 17265807326512858374
53812653 8 17775290438946782145
74978 22 16916491670682634467
9882013 296 16515689991112299821

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.37
1.51
1.19
2.97
0.02
0.11
-1.71
1.03
-1.1
-0.11
0.87
0.18
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.219

>  <PUBCHEM_SHAPE_VOLUME>
149.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
