22692
 OpenBabel05082101303D

 48 47  0  0  1  0  0  0  0  0999 V2000
    2.7737    0.3820   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    3.1629    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.9267    0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -2.4627    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -1.8615    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -3.6585    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.6053    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -3.3127   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -0.0881   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.2183   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6955    1.1144    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.8924   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    1.6175   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.8229   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    2.8556   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    1.1761    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    2.4041    0.5021 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4258    3.2831   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -2.7979    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -1.6886    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.5932   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -2.6315    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -4.4596    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -4.0552    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -0.8311    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.1850    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -4.2241   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -3.0325   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -0.8977   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    0.1866   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -2.5411    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.3040    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    1.9282    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207    0.8428    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -2.7990   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -1.5388   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.8288   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    1.8572   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -1.1979   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.6200   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372    3.6729   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1638    3.1983   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    2.6426    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    2.0791    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    3.5947   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.7630   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    4.1970   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    3.8657    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22692

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
14 0.28
16 0.66
17 0.34
2 -0.68
3 -0.57
48 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000058A400000011

>  <PUBCHEM_MMFF94_ENERGY>
6.1787

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17330857110720212980
11370993 70 18339924921396059233
12100795 323 18118685658447873749
12769317 202 18339638949905100747
133061 13 17338979163785117041
13402501 40 18335423430608447196
14251764 38 18265613371602868831
14848178 96 18411141324988976761
14932701 244 18123171658059096295
14957384 54 18264483069739877730
15003188 100 18412546513723627287
15322687 12 18338798914542289345
17093844 170 18410293597155420456
1768 85 18339094726557970009
17834072 32 18409165541084999835
20398071 114 18339923830743469401
20621476 13 18411986861962145621
20715895 44 18411695452810391249
21049683 118 17458624468109694787
21315763 76 18269271275327332905
21388113 180 18335987549278587669
21475661 188 18409167722685708679
21860390 5 18200886054057492126
22749437 52 18126012791303269058
43658 37 18409450250510090539
5312510 48 18267023860976346201
54672768 99 18338804523590645256
56616090 13 18409166572368105379
57091435 61 18336824200528540193
59025328 239 16412411584495380622

>  <PUBCHEM_SHAPE_MULTIPOLES>
352.82
12.25
5.33
1.2
19.05
0.16
0.03
-14.21
-1.84
-2.12
0.88
-0.65
0.12
2.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
648.077

>  <PUBCHEM_SHAPE_VOLUME>
223.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
