1757003
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6916    1.2287    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623   -1.5847    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -1.1699   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -0.8748    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.2671   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491    0.7496   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.4084   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.6673    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    2.2049    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.1910    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704   -0.0200    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -0.2147   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    0.4812   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.1994   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -1.4264    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -2.6615    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.3694   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.8415   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.0175   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.4364   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -0.0161   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -1.2394   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.9903    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    2.8477   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    2.4421    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    2.4557   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -1.1162    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    0.2742    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -0.4328   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    0.6382    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.9159   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -0.0927   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182    1.1074   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.6002   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1757003

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.14
11 -0.15
12 -0.14
13 0.49
14 0.06
19 0.15
2 0.14
23 0.15
3 0.14
30 0.15
31 0.15
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
001ACF4B000000A6

>  <PUBCHEM_MMFF94_ENERGY>
33.2066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.366

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410015407807241473
10354089 29 17894632556175034745
10465860 250 11818991877072616599
10753850 27 10663806469856406149
11045977 3 12901551255924959956
11046707 91 9727632808760119759
12390115 104 18271816657979014201
12410352 35 11023826149975433724
12555020 224 15698008426879493052
12596602 18 16732706055932720617
12815109 37 8862946069840708339
12916748 109 18411140246698724609
13237642 15 13045944620569113756
13288520 33 9583525325533865658
13549 16 16988843882281459082
13690532 89 13830134992264332350
13897977 58 18333450941724834741
14123255 352 18338793425653589461
14123260 362 18334584537611925465
1420 369 9799686026047440797
14252887 29 14996280271568038194
14445660 50 17385722521501846282
14573314 32 18201445757104970222
14911166 2 15769775775253747494
15239154 128 18407757045183294656
17041 50 17489579095325973137
17834072 32 18339920412139996873
17834072 8 17704079490816853316
17862501 102 11167944649597285558
18186145 218 16343407467328318971
200 152 13470690342929275587
20374829 77 10303809874310550477
204376 136 16588023519540174482
20621476 91 12324822265723885113
20645477 56 18342177795173335351
20645477 70 16630536128655293102
20871999 31 17702654604745434127
21119208 17 14189573044376647971
21354914 41 16845856797594211879
21354914 88 10663822983456604314
21501925 9 8070026683569472570
21673915 165 8862946074020287216
23253445 4 13840270290311950079
23402539 116 18341606049464463351
23402655 69 17418090971460802809
23403322 49 9727628419525336165
23557571 272 18341625861600161887
26918003 58 11818994084812212231
2916195 48 18341325673440367089
3286 77 9511456723748472314
32948 21 18342743996865145982
347723 3 14189580723899713439
4028521 119 18131348583820416337
449060 50 17312819368467260795
59682541 52 16629677315458385469
76465 3 11095882648959711654
9882013 296 16370722612979435989

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.72
1.5
1.12
2.26
0.4
-0.09
5.7
-1.08
-1.57
0.14
0.97
-0.06
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.287

>  <PUBCHEM_SHAPE_VOLUME>
173.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
