6437163
 OpenBabel05082101313D

 43 43  0  0  0  0  0  0  0  0999 V2000
    1.1355    1.4437   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    1.2964    2.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.8403    0.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178    0.8531   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433    1.1334   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    0.9795   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    0.1856    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    2.1174   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -0.2996    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   -1.1424    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    2.3141    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499   -1.9261    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.9705   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    0.1107    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.0072    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.2511    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.6889   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -2.0673   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.1273   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.5054   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -0.1256   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    1.5793   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    1.0752   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    2.1598   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    0.6644    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    3.0166   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.8408   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -0.9706    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -0.1175    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    2.1555    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    3.3436    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899   -2.7065    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -1.2974    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0357   -2.4015    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944   -2.6274   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -1.3652   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -2.5943   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.7613   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -3.1428   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.3102   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -2.1408   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -2.8437    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.2914    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  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 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437163

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.28
11 0.42
12 0.14
13 0.14
14 0.09
15 0.63
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
25 0.15
26 0.15
3 -0.9
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
42 0.4
43 0.4
5 0.14
6 -0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 4 5 6 7 hydrophobe
6 14 16 17 18 19 20 rings

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0062392B000000B2

>  <PUBCHEM_MMFF94_ENERGY>
58.3838

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

>  <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18187659011075487866
10928967 22 18343012294355523151
11552529 35 17058639897266615687
12596602 18 16916786348642261411
12633257 1 16128653063572263581
12670546 177 17530685411293561557
13103583 49 17417824949908188275
13402501 40 18335709355525094003
13464513 79 18341333366111552078
13533116 47 17985540298773453327
13911882 115 18338515351937361224
13955234 65 18057882640110683992
14123255 352 9511460009313518487
14251732 14 16371296631554287379
14251764 30 17845947246792206718
14617045 38 18187367606476792867
14950920 106 17059783346610101363
14951699 99 11671480319396645978
15238133 3 12751239224926268112
15537594 2 18060136561495015718
15880784 105 17774437308708765155
193927 3 18059298652093600932
20621476 21 18262532467239940203
20765182 33 13110415494096684876
20871999 31 17821731628260562801
21521721 280 17988080110556977544
21713013 43 18113896018261557581
2215653 11 18339631275189121741
22950370 63 18341618109289564045
235170 7 16950274075157131727
23559900 14 18187924015100252341
2838139 119 11674884419937854494
2871803 45 18336263436439029532
314194 84 17989199322503154726
329604 57 18334862697327564214
3737641 26 18270129997692481342
465052 167 17918275354838874052
5104073 3 18200870656995179920
5207 217 18041006172106566188
6786 2 11623757348574407664
7495541 125 18342737425296164038
8217 86 18114755918159264627
8509985 295 11095891445221526116

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
12.97
2.52
1.29
3.34
0.2
0.27
7.3
-1.75
0.69
0.15
0.51
0
1.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
799.386

>  <PUBCHEM_SHAPE_VOLUME>
230.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
