5364519
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.9479   -0.7196    0.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.0352   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    0.3100    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.0792   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.5972   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.7885    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.6133    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.4626   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.5302   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    1.6612   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.7133    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.2806    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.0748    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.5478   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    0.6778   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -1.4281   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.3343   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -0.1842    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -1.5346    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    0.5020    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.6009   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.1822   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    0.6197   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    1.3295    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -0.7773    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364519

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.15
22 0.15
25 0.4
3 0.14
5 -0.29
7 0.14
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051DB270000003A

>  <PUBCHEM_MMFF94_ENERGY>
3.6435

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 14129059209706758234
11062470 55 11167941359446497870
12932764 1 15791718741593727298
14123238 8 17704068516795603568
14325111 11 18411138051901961917
17834074 16 18260834799426858227
190213 19 17385723607901484852
23402539 116 16702012050592422349

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.25
0.99
0.77
1.6
0.06
0
-0.83
-0.01
-0.14
-0.02
-0.25
0.01
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
320.298

>  <PUBCHEM_SHAPE_VOLUME>
116.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
