70495205
  -OEChem-04192402433D

 52 53  0     0  0  0  0  0  0999 V2000
   -2.9856    1.4826    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.0748   -1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -4.7494   -1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -2.7313   -0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789   -0.9691    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.5972    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    3.6553   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.1314   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    2.2430   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    3.6671   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.0781    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.9717    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -2.6177   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.5146   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -1.8891   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    2.4132   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -4.0508   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.4112    3.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    1.3317   -1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    2.8220    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    1.0678   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.6590   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    2.1492    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -4.7378    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.6455    3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    0.3674    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -0.8828   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -1.4877    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    4.1422   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    4.2283   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    1.8037   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    2.2901   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    4.7033   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    3.1374    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.9747    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.5650    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -2.5320    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    0.0063   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -2.3762   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -0.4128    3.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.0115   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    3.6768    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.1646   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    2.4853    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -5.6084   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -4.0677   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -5.0604    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    1.8158    4.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    2.5014    3.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    0.9164    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -1.4921   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273   -3.1793    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 52  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  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
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  3  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70495205

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.28
11 0.28
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.08
17 0.42
18 -0.29
19 -0.15
2 -0.36
20 -0.15
21 0.03
22 -0.15
23 -0.15
24 0.06
25 -0.3
26 -0.18
27 -0.14
28 0.71
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.5
6 -0.14
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 28 anion
6 16 19 20 21 22 23 rings
6 6 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0433ABE500000002

> <PUBCHEM_MMFF94_ENERGY>
83.3587

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18337090312596936543
107951 10 17024875845003154129
10928967 22 18264791993836713646
11014199 57 18264486368185375758
11513181 2 17979059497370804630
12633257 1 18059029306099805088
14114206 34 16660633055831102084
14279260 333 17169270339624511178
14659021 117 18263063540030070816
14844126 61 18261669281713207272
14918310 93 12342430691218405278
15927050 60 17691675693838478077
15968369 26 16393772010130417903
17492 89 18048873293140205494
19930381 70 17326607506636463583
20764821 26 17617932539932739574
20775530 9 18053677050651018566
21864079 5 9582425788078393669
23728640 28 18335703797837178981
238 59 16311332827634630421
3383291 50 18337664209878656205
376196 1 14831942745438722945
463206 1 18117837917750254315
484985 159 18262780883826695022
56633871 153 18338240491590392939

> <PUBCHEM_SHAPE_MULTIPOLES>
546.88
10.23
6.01
2.26
21.9
4.42
-2.51
7.43
-1.71
-4.56
2.26
-2.62
-1.21
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1144.78

> <PUBCHEM_SHAPE_VOLUME>
309.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$