61590
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.1765   -0.7196   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    1.6513   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.9465    0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.2843    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.0106    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -0.4543    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.5129    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.7452    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -0.2259   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.0566   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.0817    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.6284    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.8235    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -0.6870    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -1.4762    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.3501    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -0.3017   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7015   -0.9687   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    0.7689   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.8261   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.6456   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    0.8624   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.5792    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -0.0070    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61590

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.72
2 -0.57
3 -0.57
4 -0.57
5 0.12
6 0.06
7 0.45
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000F09600000052

>  <PUBCHEM_MMFF94_ENERGY>
16.7642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17313093164089919014
12138202 97 17531252785401083387
12251169 10 9007053582773037501
124424 183 17822012017069425184
12897270 3 18408880737809133091
12932764 1 18130786716114071771
13705890 14 17275105011880823014
14325111 11 18409454652518649040
14993402 34 18260270763151977436
15375462 189 12607404368965006156
15775835 57 18339367374722525309
18186145 218 18200324229633109544
18511873 20 13623532367874656014
20281407 28 13686296850953561151
20645464 45 7853576820483567225
20871999 31 17560793321718565981
21061003 4 10303812055653101906
21119208 17 18272647952835036397
21293036 1 18342741827384408898
22485316 2 15913325793152169367
23402539 116 18413385428068267388
23402655 69 18271526407756337701
2748010 2 17977953701983600739
57812782 119 18343021111774908716

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
6.9
1.29
1.04
1.03
0.07
0.12
-0.74
2.58
-0.11
-0.1
-0.4
0.07
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.766

>  <PUBCHEM_SHAPE_VOLUME>
136.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
