5352974
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
    1.1460    0.7962   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.9045   -1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.3126    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    0.0564    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -1.1789   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.6953    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.8679    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -0.7183    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -0.4487   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    0.9217   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    1.6158   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    1.3810    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.7714    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.8591    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -1.8997    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.1444    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.6166    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.1847   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -0.6907   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    1.4227    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    0.8717    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.8449    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -0.8685    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    1.7423    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    1.2409    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.2824    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.6907   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.6585   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.4511   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    1.6093    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -2.7667    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -1.6161   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.7754   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  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  9  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 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352974

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
184
163
96
15
122
98
7
30
157
147
4
16
86
10
200
91
95
2
33
196
149
45
150
142
188
206
128
121
210
26
43
52
180
189
84
49
97
113
72
63
51
28
80
92
205
41
40
37
78
199
13
208
12
131
118
164
191
211
185
46
114
103
73
11
123
56
34
201
90
214
192
29
67
183
182
83
85
64
111
161
106
35
76
50
3
65
39
88
169
202
181
32
38
198
54
58
138
215
178
132
145
151
110
130
195
21
9
152
31
93
104
115
117
36
203
140
168
17
71
197
5
108
154
109
89
177
44
126
87
125
19
81
213
25
153
69
133
24
124
99
187
60
101
68
61
70
179
146
57
207
194
74
79
190
212
216
55
77
144
62
75
53
166
209
20
136
129
94
204
82
160
14
6
148
173
42
8
18
155
172
137
100
127
23
66
158
47
176
186
134
141
102
22
159
171
107
143
193
162
175
48
156
112
170
174
27
116
139
120
165
119
135
105
167

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.42
12 -0.29
2 -0.57
27 0.15
30 0.15
5 0.06
6 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
1 7 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>
0051AE0E000000B8

>  <PUBCHEM_MMFF94_ENERGY>
11.3585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 12679459764216931585
10610426 29 16370990911038979332
10857977 72 18340774745348190661
11471102 22 17631163096181790228
12382932 28 18131355193880339329
12400797 245 18337103553079107278
12491281 212 12967126146442821797
12500047 106 17609202460172365980
12633257 1 18058448694913614027
13083527 12 18120362422697115845
13549 16 9583244971833958112
13705890 14 14129069131049738984
13764800 53 12247670591775767773
14251764 38 15551662196820335649
15775835 57 14333116460267095778
17834072 14 18336249211649750719
18186145 218 8790600450637134932
19107657 9 12247684868014964019
20442098 301 18408327678896434171
20653085 51 12822717423333071712
20671657 1 11383565438203714253
20671657 53 14634867530979265660
21501925 9 18335983155421048561
232386 152 17894919516035894571
23532345 42 18335703862076636824
251288 83 18411416254108240538
549884 4 11169916112700807407
58999712 29 17131541825833977536
81228 2 17979646632401217829
9882013 296 18201432635858554907

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.62
1.78
1.55
2.46
0.07
-0.18
1.81
3.06
0.65
-0.13
-0.86
0.2
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.566

>  <PUBCHEM_SHAPE_VOLUME>
160.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
