4929
 OpenBabel05082101303D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.7782   -3.0702    0.5048 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    1.8268   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    0.5163    0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    1.2022    0.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -1.1228    0.7086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.4524    0.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    1.5566   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.6160   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    0.6861   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.8828    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.7237   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    1.7156   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.8357    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.1825    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.3650    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -3.2866   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    2.5182   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342    0.8813    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    2.7866   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    1.3100    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.0828   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.3579   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    0.6785   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   -0.1621    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    0.8863    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    1.4236    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -0.6779   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -1.0060   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -1.5257   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    2.6641   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.8799   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.4661   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -3.0037   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -4.3367   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -2.6788   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4929

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
134
115
104
126
93
107
53
27
120
17
118
163
52
18
159
83
102
138
22
129
77
135
144
131
76
148
25
7
123
110
84
150
71
34
73
154
21
111
37
109
160
69
117
145
57
165
101
114
125
35
108
15
151
140
45
141
61
42
99
4
122
112
133
116
130
75
88
26
85
136
72
78
155
157
63
142
8
54
31
119
32
82
156
90
147
146
48
166
81
74
80
137
153
11
46
24
70
56
16
12
95
158
66
49
28
162
94
33
152
149
64
164
161
67
87
39
55
29
50
121
97
60
128
13
36
100
62
65
89
51
68
143
30
43
10
20
79
58
38
98
105
41
139
132
23
86
59
40
103
14
127
92
3
113
96
91
5
106
44
47
6
19
2
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
13 0.72
14 0.72
15 0.72
16 0.23
19 0.4
2 -0.87
20 0.4
3 -0.87
4 -0.62
5 -0.62
6 -0.62
7 0.37
8 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 2 donor
1 3 donor
3 7 9 10 hydrophobe
3 8 11 12 hydrophobe
4 2 4 6 13 cation
4 3 4 5 14 cation
6 4 5 6 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0000134100000086

>  <PUBCHEM_MMFF94_ENERGY>
54.6013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

>  <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18196089061536290440
12553582 1 17546736954257542651
13380535 76 18334855043226377147
14181834 199 18189329083011282990
15502722 9 18338516339837893711
15852999 172 18058739125408384414
16752209 62 18121494923852920898
16945 1 18411429396618645032
18186145 218 18343028808425258264
20645476 183 17532666830584689450
20645477 70 18339635625990907815
20671657 53 17834391216301696019
21499 59 18408884074624286089
21524375 3 18262232325918181578
22713019 99 18200609029188807790
23114952 82 18116715097545427229
23402539 116 18342448270807762516
23419403 2 17466842199912708922
23526113 38 17845661464031551336
23557571 272 17386023766671592435
23598291 2 17985549953559091905
25 1 18335988596907372233
2748010 2 18194418885644936986
298252 57 18261951963622740130
3060560 45 18409723001864540652
3071541 250 17980216187755273274
3071541 37 18334298634534404227
352729 6 18265062516097894610
58051976 378 18336538391755748175
633830 44 18131085834548006456
7364860 26 18270399361019289578
81228 2 17401488641796532451
81539 233 18261107456835235671

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.22
6.48
3.06
1.19
2.77
3.28
-0.31
-3.53
-1.56
-1.86
-0.59
-0.3
0.1
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
596.295

>  <PUBCHEM_SHAPE_VOLUME>
188.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
