162061
 OpenBabel05082101313D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.8882    0.6872    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -0.9963   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    0.7084    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.7200    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    1.7874   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -1.0650    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.8734   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -2.2609    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    2.3725    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -2.3110    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    2.1698   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -1.7077   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.8024    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.2874   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.2883    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.3409   -1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.9968    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.8296   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -1.4779    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    2.7640    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    1.6440   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.2550    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.2003    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.5688   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.9066   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.2485   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138   -3.1747    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    1.9317    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    3.4501    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -3.3648    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.8430    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.9284    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    2.3764   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -2.3672   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -1.7411   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    0.4948    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    0.9317    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -0.0653   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.2726   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    0.2151    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.0534   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -1.3655   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.3360   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -0.6287   -2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162061

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
175
112
80
147
89
99
31
188
204
131
87
201
104
179
213
190
65
216
73
138
105
177
129
128
172
132
154
136
51
146
210
152
101
157
173
88
180
176
92
184
145
37
29
127
60
217
19
194
185
69
214
97
93
171
120
181
39
212
108
118
124
133
141
109
119
75
195
71
58
199
167
189
30
16
187
121
47
106
130
156
91
81
62
219
82
96
21
34
117
13
23
72
32
123
215
48
155
46
35
202
107
84
68
207
161
169
196
140
166
61
17
113
33
200
42
115
83
151
150
165
102
40
45
95
149
111
54
170
116
67
183
36
52
94
49
164
203
160
182
208
41
53
122
12
168
66
28
59
64
205
20
139
11
103
50
22
43
193
78
158
57
24
191
197
55
209
27
163
15
5
192
18
8
100
38
10
162
63
4
77
114
148
90
86
7
159
9
6
174
218
126
3
14
211
2
144
206
153
134
142
85
25
178
143
110
98
186
137
44
135
26
198
74
76
56
125
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
15 0.56
16 0.28
2 -0.56
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0002790D000000AF

>  <PUBCHEM_MMFF94_ENERGY>
49.8718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.181

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18337389331792429187
11244481 83 15696856241435539123
12400797 292 18342454876177040614
12596599 1 17916881109654610846
13897977 150 18335148634416391656
14250199 8 18409738339287498554
14251717 144 18409726296109484310
14251745 187 18339363084187437816
15536298 74 18343023285165595104
16945 1 18334304170757876408
17802600 8 18189337879483970474
18186145 218 17313387790372606107
18915474 69 17988636436985149575
20645477 70 18187645863895335641
21639500 275 18334573568249627182
23402539 116 18266455404600674722
23419403 2 14713331953449875595
23557571 272 17984409746863375394
23598291 2 18272653420338966431
2748010 2 17901402395507097488
3323516 105 18334007307161062725
581208 293 18410575119413590680
59682541 52 18119216577436950903
7471813 234 18044918100838776466
7832392 63 18196097646421534688

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.8
2.95
1.14
3.47
0.23
0.16
-1.92
2.05
-2.04
0.06
0.68
-0.26
-0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.375

>  <PUBCHEM_SHAPE_VOLUME>
195.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
