70605290
  -OEChem-04252412073D

 59 60  0     0  0  0  0  0  0999 V2000
   -4.0565   -0.4390    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.7329   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.1992    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    2.1777    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    2.8372   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898    0.1642    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -1.2384    1.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.5367   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.6852   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -2.8218   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.6238    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -2.7672   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.4677    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    0.6936    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.6076   -2.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -2.0980   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.4840    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.8220   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.8313    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    0.8482    1.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -2.0825   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    1.4221   -3.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -0.8063   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876    2.9862    1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -2.4899    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.9945    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.4366   -2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.8917    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.9420    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0691   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -0.1779    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.3334   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.5945   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -3.7345    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -2.8610   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651   -1.7027    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.6385    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -1.8866   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -3.6659   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    2.5736   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    0.8431   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.4809    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -1.7060    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.6239   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    0.1184    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.5858   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    0.4461   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    2.1986   -4.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.4791   -4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.3448   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    3.8808    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -3.5055    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -2.4807    3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.2612    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.1191    3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -1.4349   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    1.8189   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.9460    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -0.5463    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 30  1  0  0  0  0
  4 58  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  1  0  0  0  0
  6 59  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70605290

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.36
11 0.28
12 0.28
13 -0.14
14 0.08
16 0.08
17 0.14
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
23 -0.15
24 -0.15
26 -0.15
27 -0.15
28 0.09
29 -0.14
3 -0.16
30 0.71
31 0.71
4 -0.65
44 0.15
45 0.15
46 0.15
5 -0.57
50 0.15
51 0.15
55 0.15
56 0.15
57 0.15
58 0.5
59 0.5
6 -0.65
7 -0.57
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 5 30 anion
3 6 7 31 anion
6 13 16 18 21 23 27 rings
6 9 14 19 20 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043559EA00000002

> <PUBCHEM_MMFF94_ENERGY>
92.0949

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.101

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17477527151591576791
11007060 377 17968092084201347840
12104220 1 18273493456156076296
12156800 1 17482598352379500109
12166972 35 16806730783847466347
12633257 1 18410584980394719249
12786520 15 17465133477502958465
128993 33 17842568344807389251
13583140 156 17676767574126457464
13965767 371 17900274000572259315
14068700 675 17129855283031288287
14117953 113 18411421679222251989
14251751 93 18408598162946306994
14713325 29 18059856202978186566
15021287 119 17603304848153876724
15484559 13 13678208714703317290
21756936 100 17847055567444982624
3493558 16 18272943695550887394
35225 105 18126010605212862861
392239 28 18270412697409585211
460360 51 17751341916485693534
469060 322 17604141631656544669
6287921 2 18055946271258114869

> <PUBCHEM_SHAPE_MULTIPOLES>
596.88
9.39
3.86
2.73
11.53
0.11
1.21
-1.7
-3.59
-2.95
-0.25
-1.5
-0.5
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1247.988

> <PUBCHEM_SHAPE_VOLUME>
336.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$