71336630
 OpenBabel05082101323D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.9846    0.7126    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.1178    0.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.0611    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080   -1.2023   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.2529    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -0.0707    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.5161   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    0.7977   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.2951   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    1.9043    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.5113   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.8365   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.5801    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.8558   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.7970   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.9592    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -0.5552    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.5763    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.4943    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.1793   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -1.2218   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.2440   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    0.1779   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    1.4894    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    2.5119    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    2.5629    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.4034   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.6363   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    1.3963   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.2855    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  3  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71336630

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
11 0.06
2 -0.51
30 0.4
7 0.06
9 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 anion
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
044082B600000051

>  <PUBCHEM_MMFF94_ENERGY>
10.6958

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410295796209882805
10465860 228 18335986359139720746
12006461 19 11458434522239165369
12162725 195 18263641925658156118
122479 349 18408611348775467427
12932764 1 17559968786370850014
13618510 140 18336557048877553669
14123255 52 18341892931752316809
14251710 61 8069734209461078729
14897335 6 18413102840816495735
15775835 57 18411136913946612137
17041 49 18113891702346899828
1741750 31 18343867701774895795
177051 138 11098150967455137073
17834072 32 18411144666157515661
1798214 55 18341618058056099985
18186145 218 17917165917594573327
18511873 20 18260543429251114210
18915474 69 10015580631735072376
19107657 162 11530478947733128097
19107657 9 18409740542790571709
20211469 16 8286195059315634587
20281407 28 8718833071971463223
20291156 8 9007048063745622729
20539926 19 18338248093339550629
20645477 56 17916873537574669771
20653085 51 18337406996903532471
20671657 53 10807927142230796779
20711983 171 18409735100855738430
20767249 271 18272359871692488729
20871999 31 16056299697244382805
21524375 3 18408881832957566103
21665062 11 18113903706353399636
22485316 2 9799695878702170975
22926399 65 18202281420122567640
23500284 214 18341619204775022723
23557571 272 17560519624384328791
305870 269 18336262353717420043
3248919 1 18262795306279590126
8199 26 18263936590453442428

>  <PUBCHEM_SHAPE_MULTIPOLES>
215.52
7.2
1.99
0.98
0.95
0.13
-0.05
-5.03
1.35
1.11
-0.05
-0.49
-0.2
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.227

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
