5364497
 OpenBabel05082101313D

 53 52  0  0  0  0  0  0  0  0999 V2000
    8.8971   -0.0882   -0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -0.5910   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.0858    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.5929    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    0.0529   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -1.2829   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.7432    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -1.2041    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.7749   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    0.2353    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832    1.5130   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    1.0882   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.8730    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0102   -0.5966    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.0260    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4967   -0.2318    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3460   -0.8292   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448    0.5310   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8121   -0.4547   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -0.0850   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -1.6272   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -0.4170    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    1.1258    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -1.0701    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    0.4537    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.5412   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.9883   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.3413   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.8699   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.2248    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    1.7713    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -1.7143    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -1.7564    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -0.2516   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.2702   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.1908    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    0.7351    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    2.5446    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    1.6000   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066    2.1094    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    1.1576   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    1.1707    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -1.6884    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.2842   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -0.3953    2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887   -0.5738    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010    0.8610    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9797   -0.4729   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2497   -1.9210   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    0.7924   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2154   -0.8255    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4007   -0.8904   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9445    0.6315   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364497

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.06
13 -0.29
14 0.14
15 -0.29
18 0.45
42 0.15
45 0.15
50 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 19 hydrophobe
4 14 15 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0051DB1100000072

>  <PUBCHEM_MMFF94_ENERGY>
2.6092

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17988925569587634422
106641 1 17131827686251982635
10883706 142 18273210899247864474
11315181 36 17603590725361373929
11724838 91 18040438807047758940
13914758 101 11169906178119685383
14123256 10 17095522890191871971
14251732 16 18113903758367507736
14251752 14 8574713494349372930
14251764 18 18273496771316362371
14251764 46 18410575088963340455
14429380 56 17822293526516891332
15716309 27 18411980243538913755
18006028 8 18335417968254026157
18335252 98 16559037086334234735
20281389 69 12391510871405447275
20621476 8 11455892446891806147
21095086 128 17561085795863805222
21150785 3 18040151820609960742
22224240 67 18060135440603905615
22896161 15 18333734615318619106
23389318 12 18335983150820035663
246663 6 16845575322496045567
28498 318 10231761076634845592
328311 84 14692574316668785236
4325135 7 18335140907801887644
5283156 175 13262391155187136088
59682541 35 17561078133879779299
5969126 39 18187638090817128221
59755656 520 11599717364367960133

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
33.52
1.19
1.08
9.43
0.07
-0.09
-4.94
6.43
-0.36
0.01
0.21
0.04
-1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
702.164

>  <PUBCHEM_SHAPE_VOLUME>
243.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
