5459211
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
    6.1794    0.2650   -0.1079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -2.9526    1.1420 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.1049    2.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -1.1081   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    0.0596    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614    1.3739   -0.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -2.0465   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.0448    0.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    2.5846   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    2.3005    1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    0.3571    0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -0.3811    0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.7285    0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -1.5846   -0.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -2.8010   -1.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.1832   -1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6927   -0.7334   -0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6939   -0.1833    1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    1.5265   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.0822   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -0.5345    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    2.0032   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -1.4029    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    1.3757   -1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    3.2451   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -2.0432    1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    2.3045    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -2.3939   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -0.3501   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.8069   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    2.0916   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    2.1416   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.3873   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    0.4055    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.1206   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.5704   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.9914   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    2.1221   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    3.0737   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    4.0747   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    3.5745    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -2.0336    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237    2.7746   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043   -2.4935   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -3.4273   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 35  1  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  2  0  0  0  0
 15 28  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  6  0  0  0
 17 18  1  0  0  0  0
 17 30  1  6  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5459211

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.62
10 -0.57
11 -0.68
12 -0.65
13 -0.51
14 -0.57
15 -0.88
16 0.31
17 0.28
18 0.75
2 -0.08
20 0.63
21 0.54
22 0.34
23 0.14
26 -0.11
27 0.66
28 0.46
3 -0.57
34 0.37
35 0.5
4 -0.68
42 0.15
43 0.5
44 0.4
45 0.4
5 -0.65
6 -0.65
7 -0.57
8 -0.22
9 -0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 donor
1 13 acceptor
1 15 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 14 15 28 cation
3 22 24 25 hydrophobe
3 9 10 27 anion
4 1 4 5 6 anion
4 11 16 17 18 rings
5 2 14 23 26 28 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
00534D0B000000A1

>  <PUBCHEM_MMFF94_ENERGY>
67.4433

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.32

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122345950701947403
11101153 10 18192436496245360684
11315181 36 17749389325568209946
11545043 162 18273214210071615690
11578080 2 17916602937945892987
12107183 9 17899967245508190186
12236239 1 18114178670750305826
12403259 415 17775281699178756882
12616971 3 17313112947110061916
12633257 1 18113617859115780276
12788726 201 18261385698086980763
13583140 156 17632571643807946838
13782708 43 17846223288994243702
15131766 46 15505512635606325573
1577012 14 18186523211922518764
16087824 20 18412261706991861973
17844677 252 18409735101546782622
17980427 23 18186809101065157958
21033648 29 17988911289475302170
21065198 48 18186234039963610738
21236236 1 18410857672368745631
2132832 1 18115588282584132572
23227448 37 18408328770092700517
23557571 272 18272656757069632607
23559900 14 18270967821695437014
25147074 1 17967825984574444300
283562 15 18408884066573097547
3633792 109 17241306041344062475
497634 4 17822286920340309726
5104073 3 18261387876088755664
5171179 24 17986662882723210681
531348 171 18272932700250584742
5969126 39 18200305645716126951
59755656 520 18337671897664407231
7808743 9 18337954489269805104

>  <PUBCHEM_SHAPE_MULTIPOLES>
512.07
15.39
3.45
1.43
23.4
0.69
0.23
1.41
-0.04
-7.88
-0.05
0.09
-0.19
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1045.403

>  <PUBCHEM_SHAPE_VOLUME>
299.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
