5365004
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.4831    2.7449   -0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.3370   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -0.7387   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -1.9515   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.1913    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -2.5863   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    0.9790    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -1.6064    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    2.1103    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -0.3787    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.8679    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    2.0878   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.5506    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.1054    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.0195   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -1.5325   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.1884   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.7266   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.9834    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.1354   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -3.4447    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.9774   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.3560    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.6647    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.3461    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -2.1193    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    2.3808   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    2.9992    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.8571   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -0.5331   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.0247    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    1.8600   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.7747    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.1395   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365004

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 -0.29
12 0.42
30 0.15
31 0.15
34 0.4
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051DD0C00000039

>  <PUBCHEM_MMFF94_ENERGY>
1.9397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18195244421261421643
13618510 140 18269553849457254272
14251711 518 17259063416220049940
14251757 17 17839785622738569316
15775835 57 18262807250329945410
18219364 16 18124612898099816921
20605781 55 18266455404315240519
21524375 3 18265334993477244683
220403 375 18265045830445686235
22959321 28 18121226642941578690
22959321 45 17979650239935505714
23590187 86 18413387626891160288
3524813 1 18343582966596234856
44154327 71 18049171264890555917
59345606 82 18339643339024352864
59345606 92 17760650660634537349
8050 44 18343579616389647577

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.11
3.29
0.95
2.62
0.98
0.01
1.77
0.77
-1.75
-0.64
0.05
-0.04
0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.994

>  <PUBCHEM_SHAPE_VOLUME>
154.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
