70632725
  -OEChem-04232418543D

 42 43  0     0  0  0  0  0  0999 V2000
   -2.2885    0.2446   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    2.2706    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -0.2426    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    1.8649    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    0.5056   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1834   -0.5088    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526   -0.1414   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5684    0.1382   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.9054   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6706   -0.9052    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.1243    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -1.2890   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    0.2408   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.8747    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.0494    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -1.9101   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.1490   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.7455    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.0394   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -0.0158    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -1.4055   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    0.6430    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    1.1753    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    1.1302   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0795   -1.1923   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0947   -1.1194    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -0.7977   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.7876    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6867    0.7033   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6699    0.8499    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    1.5388   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286    1.5336    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136   -1.6182   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5978   -1.4628    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6526   -0.4231    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    1.9620    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.9953   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -1.6835   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    1.8326    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -3.1270   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -2.0362   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.2116    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70632725

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
13 0.09
14 -0.15
15 0.63
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 0.63
3 -0.65
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 22 anion
4 5 6 7 8 hydrophobe
6 11 12 13 14 16 17 rings
6 11 12 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0435C51500000001

> <PUBCHEM_MMFF94_ENERGY>
50.6114

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114459050853514112
10050765 1 18122344567220733445
10299344 5 18131632284112282623
10411042 1 17978509733874498690
106641 1 17846777425489403411
11315181 36 18272371963475912305
11578080 2 16772086259003784962
11638347 137 16950558861970053770
12236239 1 18060421279082421937
12516196 113 18342175557959617353
12838862 33 18337092532899978827
13685833 64 18409731751651652771
13885169 127 18335701608258413333
13899415 154 17418373592877439809
14123256 10 18411699889748880509
14170010 4 18334013908188589116
14251764 18 18060701685255769625
14251764 46 18410292518769949834
15196674 1 18338797785087391332
16120349 18 18409727404612506101
17492 89 18051974710388629118
18006028 8 18272932722384375017
18335252 98 18411419496840385775
20157964 124 18407761426234604826
20238998 120 18113898256673651749
20771845 171 17023194786814951950
21049683 271 18411982490113557281
21095086 128 17060623282523695566
21150785 3 17988925578710182507
21267235 1 18342460300710030159
21344244 181 17274835623058869494
21521721 280 18272371996400742851
22224240 67 18260547835850714603
22896161 15 18410855460798068301
232437 2 18410575089670488515
335352 9 18410580574960761486
34797466 226 17560805433384058924
4073 2 18114186375452552803
4325135 7 18411700984622708335
4340502 62 16950281797898648618
5104073 3 18191027807112040080
5486654 2 18411985771029902910
59682541 35 18410292549304278297
67123 10 18411136953329194535
8209 1 18335138696252465061

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
24.08
1.75
0.6
48.74
0.14
0
1.65
0.14
-1.73
0
0.05
0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.823

> <PUBCHEM_SHAPE_VOLUME>
242.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$