62089
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.3532    1.7850   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.7142    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -1.3975    0.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2289   -1.2806   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.3027    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.1391    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779   -1.4487   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.9336    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.1080    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.3375   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    1.5577    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -2.3562    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -2.2062   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -0.5070   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.3152    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.5572    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -0.3589    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.0718    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -1.5156   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -0.5717   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -2.3322   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.7929   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -0.8864    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    1.8185    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    1.1703   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.2328   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.3841   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.3818   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    2.1064   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62089

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
29 0.5
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000F289000000A2

>  <PUBCHEM_MMFF94_ENERGY>
18.7359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.758

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18267867361670435922
13024252 1 16950854587194727251
14120999 15 18263061328000483879
14128692 85 17914891178455720151
14817 1 14061811751322759621
15775835 57 18263096435189813556
16945 1 18273496758347084051
18185500 45 18337679710109834674
21922407 69 15652174090221249098
22802520 49 17914920659206263622
23235685 24 17836926698704963896
23419403 2 16692383721872975579
23552423 10 17977668932930387119
241688 4 18338794631990474777
5084963 1 17106524371205138363
528862 383 17610087889102317417
535629 181 18410013268671142798
54338 74 18336817662976593899
66348 1 18194967567717046298

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.35
2.13
1.12
2.01
0.57
-0.12
-0.85
-0.25
-0.52
-0.26
-0.3
0.05
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.72

>  <PUBCHEM_SHAPE_VOLUME>
134.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
