278476
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
    1.6687   -1.4843   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.4002   -2.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.9945    1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -1.1671    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.1956    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -1.6569    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.2830    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -1.9119   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.8907    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    1.6481   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -2.4259   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    1.0340   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    2.7665   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    0.4094   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -0.5106   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.1116    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    2.0049    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.1815   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -1.9026    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.4758    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.1309    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    1.8311    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -1.7471   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -2.4628    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.9390    2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -2.4602    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -3.3827   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -2.6210   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    0.2910   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    0.5777   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.8052   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    3.5875   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.1742   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    2.4060   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.1736   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    1.1824   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    2.4386    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866    2.8125    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    1.4186    1.9252 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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  3  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
278476

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.28
11 0.42
12 0.14
13 0.14
14 0.12
15 0.66
16 0.45
17 0.06
2 -0.57
22 0.15
23 0.15
3 -0.57
4 0.14
5 0.14
6 -0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 anion
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00043FCC000000A2

>  <PUBCHEM_MMFF94_ENERGY>
21.3834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

>  <PUBCHEM_SHAPE_FINGERPRINT>
12077114 3 18337094744475671192
128993 33 18119547439451475257
13294875 104 17536023359889578819
14251745 187 17755020796070302204
14386348 128 18193016857974671961
14817 1 18114461283255020574
15852999 172 18115293489134947525
15881359 60 18265326395020841877
18219364 16 18271540718391916539
18981168 100 17895478003597618039
21524375 3 18337681814723444227
21947302 44 18060136514018396314
23557571 272 18187372034213249371
23590187 152 18269263728716612704
238 59 18129643232506007557
25610 171 17970087718600122619
2748010 2 18341344373711986942
2803657 2 16393530559915956600
3524813 1 18271823335940652104
8050 44 18341892982816884857
81228 2 18191886719077962003

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
5.29
2.98
1.93
1.76
0.09
-0.12
2.76
0.72
-0.58
-0.2
0.29
0.09
1.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
636.244

>  <PUBCHEM_SHAPE_VOLUME>
202.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
