5363537
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -1.1611   -1.5672    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.2281   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    1.6926    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.2495    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.5771    0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    0.7097   -0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.2081    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -1.3961    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -0.6139    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -0.5889   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.6058   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.0255   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.1123   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.5114    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -0.6059   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.5731    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    0.9678    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    0.2024    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    0.6644   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.2984    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.0881    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -1.8179    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -2.1994    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088   -0.6365   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -1.4497   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.3243   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363537

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
19 0.15
2 0.14
20 0.15
3 0.14
5 0.06
6 -0.29
7 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0051D75100000045

>  <PUBCHEM_MMFF94_ENERGY>
7.1491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17203608181320605784
12932764 1 18337404750830945352
13549 16 17822836607708598805
15310529 11 17168439245381022557
17834072 14 18197188473614784505
18185500 45 18334584554928814834
18619055 16 18259701224444449972
20653085 51 16370722617438128917
20711985 344 18129119856312724973
23552423 10 18191876840505163037
58245506 1 15719673147968731320
75552 356 18342177765129461898

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.6
1.6
1.12
0.49
0.03
-0.12
-1.48
-0.51
-0.22
0.3
0.04
0
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.17

>  <PUBCHEM_SHAPE_VOLUME>
126.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
