24720999
  -OEChem-06202408573D

 30 30  0     1  0  0  0  0  0999 V2000
    4.9803    0.7840    0.8050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1134   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.9677   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    2.5128    0.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -2.7039   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.8134    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    0.1856   -1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.6615    0.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    1.0273    0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3537   -0.3871   -0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5584    1.2722   -0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4518    0.1335    0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6650   -1.4351    0.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8940    0.2808   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.3459   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -0.7035    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    1.2103    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566   -0.4517   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.3705   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.0901    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886   -1.5105    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.2578   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    1.2098    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.0414    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    1.8267   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    2.4211    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -3.3820    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579   -0.7006   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -1.1521    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -1.3998   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24720999

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.3
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.35
2 -0.56
24 0.37
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0179366700000001

> <PUBCHEM_MMFF94_ENERGY>
30.6505

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408888408066822831
11401426 45 18410568483736168965
12119455 92 13840261494071241523
12236239 1 17749107777692872434
12251169 10 18409162238708725752
13140716 1 18266464398108783419
13690532 89 18334294266631778867
13862211 1 18410007758660781091
14614273 12 18116147758235837973
14993402 34 18335426763460617375
15042514 8 18337674229774445147
15196674 1 18410291367745120832
16945 1 18411428301644570887
17846911 113 18411979156933156906
18186145 218 17844817996947587416
18522853 276 18408602565240461784
193761 8 17762340618912809495
200 152 14996280314591518488
20112054 60 18412543180422829749
20510252 161 18201157654872681912
20645476 183 17532957066883662942
20645477 56 18341611542701143922
21029758 11 18343293773674361657
21267235 1 18335709321344339778
21501502 16 18122906705140343524
2334 1 17978795932554761247
23402539 116 18341601629378710759
23463225 33 18189335675844026650
23557571 272 18201726137355831772
23559900 14 18343586244484372086
2748010 2 17978238162363489191
43471831 8 18263362490775548035
5104073 3 18338797793281629562
537710 114 18334863826392214805
69090 78 18272083911696430878

> <PUBCHEM_SHAPE_MULTIPOLES>
290.95
8.01
2.02
0.8
3.81
0.03
-0.1
0.36
1.43
-0.83
0
0.52
0.07
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.818

> <PUBCHEM_SHAPE_VOLUME>
173.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
