5063293
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.3099   -1.3437    0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8899   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -0.3758   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594   -0.0396    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.7214    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    0.2823   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.0159   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.6793    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.2835    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.9283    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.4776   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.2206   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.8839    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    0.8167    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.5790    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.1366    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    1.1021   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408   -0.5890   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.8929   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -0.1934   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    0.9029   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.1300    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    1.5700    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.6087    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.1336    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5063293

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.36
2 -0.56
7 0.28
9 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
004D427D00000060

>  <PUBCHEM_MMFF94_ENERGY>
11.0883

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18271810146022369344
12932764 1 17531236240849442159
14123260 362 17632309964535827289
14252887 29 13117997773748046568
14415576 193 18130509634899460751
15775835 57 18342456001716896036
170605 34 18410011043856757138
177051 138 12324237256707116137
17834072 33 18202556307510768821
18186145 218 18411698742882122175
18342897 69 11963389639800107175
190213 19 12967122822554957091
20606313 2 18412823585963317696
20742870 56 10303819769387699293
22959321 60 18187932845019814761
23380061 50 18040720289928732067
23380061 81 18341052938700855098
23532345 1 18409729526489490707
449060 50 18408326596817792111
449060 62 18412546522039241852
4990 188 13902188184055656045
522135 26 10015862085336932699
94968 8 9439406843466234336

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.94
8.42
1.36
0.86
7.62
0.34
-0.03
3.55
-0.91
-1.46
0.19
-0.1
-0.03
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.805

>  <PUBCHEM_SHAPE_VOLUME>
123.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
