5362567
 OpenBabel05082101313D

 53 52  0  0  1  0  0  0  0  0999 V2000
   -0.3389    0.0261    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -0.6256   -0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.0985   -0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.6300   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -0.1178   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -1.3362    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.8468   -0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6086   -1.5802   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -1.8185   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.3978    0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9336   -1.1612   -0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1429   -1.8656    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3108    2.2128    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.9754   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.7774    1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.8471   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    0.6940    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    0.0840    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    3.0020   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543    1.7635    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    0.5459   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.2715   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.2595   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -2.1624    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -2.4028    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -2.5127   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    1.6683   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -1.7980    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -2.9059    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.9952    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.9619    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028    3.2886    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -1.3624   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384   -2.3228   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -2.8446   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -0.7496    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -2.1236    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -2.3824    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    3.7008   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.8278   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    1.1708    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.0760    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.5118    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.4447   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    3.0108   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    2.1612   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    3.9305   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523    2.3824    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    1.3106    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995    2.4076    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    0.1983    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881    0.1283   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    1.6370   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  6  0  0  0
 11 14  1  0  0  0  0
 11 28  1  1  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362567

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.56
11 0.56
12 0.56
16 0.28
17 0.28
18 0.28
2 -0.56
3 -0.56
4 -0.56
5 -0.56
6 -0.56
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0051D3870000004A

>  <PUBCHEM_MMFF94_ENERGY>
46.2399

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.575

>  <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18337125522280165302
14573314 32 16128661820836493687
14790565 3 18342742926806573864
1601671 61 18202001001718380442
17818456 19 18130230363346955433
1813 80 18262511503108500762
18785283 64 17677907909576890900
20612939 158 18261390117359966693
20642791 178 18337964479442525429
20671657 1 18196366146639322933
21033648 29 16414898804341314163
21304253 335 18343303677831815068
23557571 272 17203611501741847447
25147074 1 18342742966241832479
312423 11 18340767165290290183
350125 39 18343299289171628679
81228 2 18124044424713191419

>  <PUBCHEM_SHAPE_MULTIPOLES>
396.95
11.49
3.21
1.45
4.02
1.79
-0.24
-0.62
-0.81
-0.96
0.6
0.34
0.3
-3.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
735.804

>  <PUBCHEM_SHAPE_VOLUME>
249.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
