5362792
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.8553   -1.0118    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.7259    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.2088   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.9079   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -0.4455   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -0.4156   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.8236    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.8604    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.3616    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.8745   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.7210    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.3510    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.1944   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    0.1907   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380    1.5817    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    1.3850   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.9522    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1195   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -1.1232   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -0.2241   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.7741   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.8237    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.1603    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.1058    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.7466   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -0.1095   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.1752   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -1.3961    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  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
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362792

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
9
191
157
179
112
217
73
201
189
54
169
140
200
238
38
170
21
229
227
95
243
214
79
237
163
228
59
122
1
212
25
232
235
91
204
100
115
216
22
196
215
23
154
210
130
195
127
14
133
230
117
11
84
180
208
86
205
236
77
5
224
63
231
239
36
213
241
10
176
143
178
172
20
209
50
145
124
146
177
219
85
42
223
194
90
81
45
158
206
197
61
88
171
168
233
7
242
125
165
185
148
89
2
96
131
70
153
69
156
190
83
134
207
92
94
31
114
225
182
8
226
108
222
218
101
155
34
53
202
128
110
240
161
220
166
103
27
58
139
188
138
175
56
66
186
3
152
192
67
151
17
18
37
46
203
160
159
78
119
97
41
106
39
129
167
28
111
221
198
35
55
6
181
64
193
116
24
13
12
75
234
109
60
76
113
184
30
99
164
183
211
150
93
29
87
120
137
174
141
44
199
52
32
15
187
102
62
47
80
40
126
142
173
16
162
48
149
74
123
68
144
121
65
49
19
98
26
4
82
136
105
71
147
72
135
57
33
107
118
104
51
43
132

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
21 0.15
22 0.15
28 0.4
5 0.14
6 0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D4680000009D

>  <PUBCHEM_MMFF94_ENERGY>
5.6124

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9079115570240820852
11543360 7 16298112007447418756
12032990 46 18412547604386668836
12932764 1 16370712742896858381
14123238 8 17275099548603307604
14251718 22 17822018639808723358
14252887 29 17917711267410384014
14325111 11 18412822495078450308
14993402 34 15502377841502391842
177051 138 18335138717257744681
17834072 33 17385732438734021358
17834074 16 18409168805123358322
17834076 25 12468637214020671815
190213 19 18411695482885769840
1986462 14 18260547792647723661
20211469 26 18260824917181123045
20828058 21 18259985959554493862
21293036 1 12324241663269721729
22485316 2 17095234809275820080
23402539 116 14333121945008982208
42 15 17775284945920772814
42627469 27 16415480449790722823
449060 50 18200305641289290528
57812782 119 18410005542008880225
581208 293 15357969054152781576

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.7
1.1
0.83
0.2
0.06
0.05
-2.13
0.45
0.04
0.02
-0.08
-0.11
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.869

>  <PUBCHEM_SHAPE_VOLUME>
128.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
