5372353
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.3598    0.8444    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -1.3875    1.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -2.2690    0.3223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    1.4107    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.6042    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    1.1625    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    0.0699    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -0.7454   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    0.2020   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152   -0.9208   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -0.2503    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.3934   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.5844   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -2.0003   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.7297   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.7408   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.2141   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752    2.4808    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -0.4562    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    0.9510    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    1.7889    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -0.2888   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -1.0300   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    0.0787   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.1959    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -1.3449   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -2.8133   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.8653   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.3359   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    2.7614   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.0027   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -2.5491    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.9693    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5372353

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.1
11 0.63
12 -0.15
13 -0.15
15 -0.15
16 -0.15
2 -0.57
21 0.15
24 0.15
25 0.15
26 0.15
3 -0.9
30 0.15
31 0.15
32 0.4
33 0.4
4 0.14
5 0.28
6 -0.29
7 0.09
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 7 10 12 13 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051F9C10000004F

>  <PUBCHEM_MMFF94_ENERGY>
50.8616

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17821999887697069013
10730089 88 18338808814199417612
11137873 295 17917721192251370210
11370993 70 18410855473446061566
12186901 62 18334010605896392829
12251169 10 9295289447624071304
12670546 177 18335703888047297180
13897977 13 10881696718606397994
14123260 362 16443065001840400469
14251757 17 18340206297778406590
15342168 16 14996283595951722933
17834074 16 18343303695022051942
1798214 20 17561082480138366812
18186145 218 18410015420549692832
19433438 38 18411422834488735246
200 152 17275389802561833992
20361792 2 15626222428998096008
204376 136 14129055911288329249
20645477 70 17489590086653828412
20671657 53 17132115732222870104
22959321 60 10665229267534599892
23402539 116 18114733919774780396
23557571 272 18188492517892129019
23559900 14 18341607157698310264
23596394 208 18272929427743123036
251288 83 12822998821359145158
2748010 2 17541637840687717665
3323516 105 18272649060472537222
3472631 163 17458344173436437980
4028521 119 18113893849482459965
474 4 15791727490537197928
4921388 177 18187372064109481579
4990 188 18410569587215956696
5161694 15 18412547587333445908
9709674 26 18339363066944251902
9882013 296 10447630393133070814

>  <PUBCHEM_SHAPE_MULTIPOLES>
312.55
9.07
1.97
1.27
3.99
0.61
-0.04
-0.1
4.17
-0.02
0.07
0.31
0.11
1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
634.755

>  <PUBCHEM_SHAPE_VOLUME>
181.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
