70357058
  -OEChem-05092401123D

 51 52  0     0  0  0  0  0  0999 V2000
    0.7369   -1.6387    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -1.8764   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    1.8531   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.6540   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -0.4742    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -1.3967   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -0.2010    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860   -1.6605    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7121    0.6995    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -2.6072   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948    0.8902    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -2.8643    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0008    1.7153    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    0.0309   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    0.0708    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.2601   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.3237    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    1.2095   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    2.4999    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.1053    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.4416   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    1.3637    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -1.0470    1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    0.1851    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.1939   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.4807    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372   -0.9201    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -0.9418   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -2.3471   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6572    0.2489   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -1.1623   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -0.7068    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.0985    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    0.2634    1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    1.6775    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -3.5625   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -2.1681   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9975    1.3861   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5602   -0.0861    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -3.2997    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -3.5889   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1449    1.2242    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770    2.7088    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9831    1.8432    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    3.4740    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -2.0888    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    3.3688   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    2.3156    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -1.9640    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    0.2298    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    1.8328   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 51  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70357058

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
7
37
153
39
40
146
116
9
5
69
16
157
123
92
101
54
30
152
166
125
164
133
161
126
62
29
55
119
169
117
41
142
26
122
87
132
8
73
68
15
27
109
128
165
56
131
86
12
90
46
159
11
38
154
130
96
72
168
70
45
59
6
18
3
162
13
20
129
43
19
47
98
144
2
65
108
88
49
33
110
148
167
121
82
52
149
103
95
145
158
85
22
51
44
35
127
78
21
151
10
135
91
24
4
160
28
34
97
48
14
74
61
76
36
17
89
32
50
67
75
93
66
94
83
102
114
42
53
150
147
124
23
71
57
84
136
79
137
25
80
31
134
106
143
112
81
105
115
120
111
58
113
118
156
141
163
104
155
107
100
138
63
140
64
77
99
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
12 0.28
14 0.09
16 0.63
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.63
3 -0.65
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.15
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 25 anion
6 14 15 17 18 19 21 rings
6 15 17 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0431904200000001

> <PUBCHEM_MMFF94_ENERGY>
57.3336

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17386000620766125138
10906281 52 17679020654911437760
11534866 41 16588315960681320043
11578080 2 17557123310919119144
11961588 58 14117514363348257407
12107183 9 18409158922809870658
12422481 6 18261109690465974067
12633257 1 18337668719473147054
13140716 1 18044368564352881658
13583140 156 15625662864196776806
14251764 30 13695582265563337265
14294032 229 17773605017241274943
14790565 3 17034446393902108724
15238133 3 17821737151625753663
15419008 145 18116144485729637121
15420108 30 18270951444822334758
173720 79 13470406656846306630
17492 54 12463571806864653646
17810953 82 18409455795354457213
20511986 3 18130777971993368347
20715895 44 18413673513215970155
20721686 146 17845651577529143048
20812841 46 18188490177683741763
21298829 104 18343024368309990553
21403212 168 18260260838041842499
21421861 104 17750493201299380434
21521239 73 9727641622112411960
21591340 7 18411694397350846251
21774942 28 17489315127348513961
23569914 2 15695159755635672720
350125 39 18189327035277285884
3680242 22 18334859411324116307
4340502 62 18342455920112614869
445580 126 18341612595353110833
5104073 3 18115866480579787779

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
18.64
2.87
1.39
46.16
0.57
-0.46
-9.99
11.2
-0.45
-0.24
-0.68
-0.18
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.392

> <PUBCHEM_SHAPE_VOLUME>
280.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$