5362622
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    1.6855   -0.5243   -0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    1.7771   -0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    0.5985    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -0.6246   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.1150    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    0.0962    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.7278   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -0.6801   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -0.1674    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.0882    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    1.6037    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    0.0458    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -0.4383   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.7035   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -0.8740   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    0.8381    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   -1.4710   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.2288   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.3602    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.9043   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -0.7054   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -1.2694    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.3096    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.9980    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362622

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
43
60
92
94
42
68
65
31
32
71
25
77
79
103
22
58
84
28
2
95
59
88
26
18
30
93
64
17
24
100
5
13
105
15
110
56
80
114
106
6
81
62
74
3
90
104
63
113
76
9
54
99
37
89
109
27
21
83
34
101
57
23
97
7
47
91
10
51
69
78
4
33
86
85
112
75
45
39
19
107
20
52
8
102
55
73
16
48
49
72
82
70
108
35
50
46
61
38
96
36
44
14
29
40
11
53
12
67
87
66
41
98

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.15
16 0.15
2 -0.57
3 0.2
4 0.14
5 -0.29
6 -0.29
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
0051D3BE0000002B

>  <PUBCHEM_MMFF94_ENERGY>
11.414

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18202285809826895041
11062470 55 13830130590023074131
12932764 1 16950550121774883259
13690532 89 18410292484426412563
14252887 29 16271937007830148823
14325111 11 18340488975725748735
15477762 27 18410858758905891734
177051 138 17632581526200543198
18186145 218 17676480679544545129
20201158 50 18411142419810251691
20645477 70 18410295826143116511
20671657 53 18335985281229452068
20742870 56 18260828189460996786
20871998 22 18129105528623358326
21293036 1 15140684682725762703
21501925 9 18202279199735076296
22485316 2 17418370286016326479
4990 188 13984663620427807546

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
8.15
1.17
0.81
5.6
0.34
-0.06
-2.83
0.15
-0.94
0.06
-0.28
-0.03
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.755

>  <PUBCHEM_SHAPE_VOLUME>
123.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
