4488713
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    2.8171    1.8174    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    0.9625   -1.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.4281   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -0.5490    0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4042    0.2301   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.0759   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.2415    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -2.0476    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -2.6965   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    0.5241   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.5557    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -2.7761    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    0.7170    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -0.4195    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    1.2975    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.1521   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -0.0360   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -0.3997    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -1.2456    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.1641    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -2.2568   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -3.7681   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -2.6078   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -2.4237    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -3.8386    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    1.3181    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    1.2375    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167   -0.2570    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826    2.7809    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  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 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4488713

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 0.45
11 0.66
12 -0.3
13 0.06
2 -0.57
24 0.15
25 0.15
29 0.5
3 -0.57
4 0.14
6 0.06
7 0.06
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 3 11 anion
5 4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00447E09000000A8

>  <PUBCHEM_MMFF94_ENERGY>
31.2357

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411699885221947662
12932764 1 17750239102117198635
13380535 76 18337949107612284635
15490181 8 18337951323873490110
1741750 31 18124598845183491712
18186145 218 18413393145960974461
18410436 195 17909824341064419226
20339313 130 18055078653146063511
20645477 70 18268705022865918471
20671657 1 18342745078601071775
20671657 53 17981050708570149871
20708731 107 18264503800977049743
21041028 32 17911812270787698128
21499 59 18340480179184639053
21524375 3 18265888236514147474
21639500 275 18411692162997265533
21730867 7 18261681385088867595
220403 375 18338228396572071418
23419403 2 15799277673766536354
23598291 2 18058724677090934765
25 1 18412552006754469052
2748010 2 18195540396243084398
305870 269 18338786901339498616
58051976 378 18339072787559034151
6049 1 17969791770058235069
7364860 26 18271526381754184858
81228 2 17545599419020057354

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.27
3.04
0.96
5.81
1.12
-0.03
-2.56
0.32
-3
-0.03
0.14
-0.2
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.431

>  <PUBCHEM_SHAPE_VOLUME>
153

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
