6365696
 OpenBabel05082101313D

 52 51  0  0  0  0  0  0  0  0999 V2000
    0.0529    1.3675   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    2.9422    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -0.9400   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    0.4639   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -0.9234    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.4091   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -2.3302    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    0.9174   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735   -2.3223    2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.8731   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    0.7428    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    1.5114    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -0.6442    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    2.1744    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.4731   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152   -1.5409    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    2.3384    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -2.4633   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324   -2.7724   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -3.2765   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.4038   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -1.5725   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.8697   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    0.4054   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.3046    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.4897    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.5907    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.3890   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271   -2.9847    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -2.7542    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299    0.7757   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.0312   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -1.7020    3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -1.9336    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -3.3383    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5509    1.3287    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    0.6306   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7053   -1.1011    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.5472    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    3.1322   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    2.3405    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    0.8766   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -1.4137    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    1.6868    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662    2.9132    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    3.0710    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -3.8006   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815   -2.1091   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649   -2.6681   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -3.1023   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -3.0272   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -4.3437   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365696

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 0.14
12 -0.28
13 0.14
14 0.42
15 -0.29
16 -0.29
17 0.14
18 -0.28
19 0.14
2 -0.57
20 0.14
42 0.15
43 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 18 19 20 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
4 11 12 13 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
006122000000006D

>  <PUBCHEM_MMFF94_ENERGY>
14.4284

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

>  <PUBCHEM_SHAPE_FINGERPRINT>
11135609 149 16298651799791871710
11186622 123 18265899253400966206
12174731 88 18189325776024063850
12410352 35 18334861610526570174
12523318 42 18201998794126426273
12633257 1 17844834610018348849
12839892 36 18271808977939159646
13167823 11 18335994124514568508
14251751 18 18343860035195008218
14480069 147 17676779733279450571
15250474 111 18337391638316747118
15537594 2 18114479872237442016
15728490 51 18335135364128334130
17857418 61 18407477760692477100
20554085 129 17630042642937629673
20621476 51 18058728151656732463
20681677 274 17987805245013189633
20843269 155 18341045336635563350
21585480 29 18191839307667504154
23559900 14 18129381660935715449
5085150 59 18201994383933342119
5104073 3 18201446869365116688
559249 180 18334860464055548009

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
14.92
4.16
1.7
10.42
1.58
-0.74
9.79
-2.84
-2.34
-0.16
1.85
0.79
-4.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
749.461

>  <PUBCHEM_SHAPE_VOLUME>
249.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
