529907
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    5.3485    0.0247    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.8586   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0487    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.2463    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.5515   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.1158   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.2303   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.2578   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.6026   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -0.1079    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -1.8363    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -1.0327   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.0348   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.2023    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.1537    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.9204    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.6597   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -1.5642   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    1.8830    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    1.0851   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    1.4378    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.3127   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -1.3352   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.5297    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.8450   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.6977    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  3  0  0  0
  7 22  1  0  0  0  0
  8  9  1  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
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529907

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.45
22 0.15
23 0.15
26 0.06
5 0.14
7 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
000815F300000077

>  <PUBCHEM_MMFF94_ENERGY>
5.4708

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775569740785864447
11287383 113 8430305836433664838
11401426 45 17561361785977296597
114248 4 9511458926897318350
12714333 28 14620794886198247955
14123238 8 10807934868602395712
14251718 22 10231748994205968184
14252887 29 16515400742708916218
14455015 7 14490470855099988808
15501527 24 10519980487397362650
17834072 33 10519693505971865826
17834076 25 18411700988880739087
18342897 14 18341893000160440224
20645477 70 11383569875279698428
20767249 213 17989486329624640985
20828058 44 18113620113968270739
21293036 1 10879995761243830774
22485316 2 18412543210477122806
23402539 116 18060412521538591045
23402655 69 12175633845271763115
42 15 17749108885229997302
42788 4 18412262843865413280

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.56
0.9
0.75
3.38
0.08
0.01
1.54
2.5
-0.76
-0.03
0.02
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.073

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
