70702451
  -OEChem-04192421473D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.1479    0.3746   -2.2798 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -2.8782    0.2910 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -1.7156   -0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.0386    1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    1.1537   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275    0.6240   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.4726    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -0.0121   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -1.5241    0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513   -0.9419   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    2.5026   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -1.3926   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    0.7738    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -0.9381   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    3.1204    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359   -1.9873    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.1794    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    2.3513    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -1.2012    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    0.1925   -2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    1.6952   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -1.3543    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    3.0963   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.0168   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.8515    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -1.1133   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.1396   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -1.4213    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    4.1711    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -3.0622    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    0.7916    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    2.7857    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -1.6640    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702451

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.33
10 0.42
11 -0.15
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.34
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.1
6 0.37
7 0.4
8 -0.14
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 4 5 7 11 15 18 rings
6 8 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0436D57300000001

> <PUBCHEM_MMFF94_ENERGY>
50.6086

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 13610623934240753628
11140007 195 17967829219254491089
11471102 22 18266161993366159325
121448 382 12036028922422694892
12202030 40 18040707082714437989
12506688 2 18336266756290584642
12553582 1 18269270175631302914
12633257 1 18129402478567800739
12714826 92 17822292314702915695
12788726 201 17692235353646048232
128993 33 14906243601206223425
13027679 85 18336824182752559245
13132413 78 18272380749797500664
13533116 47 18265624358889237699
13965767 371 17203065065874629681
13994607 96 12820997731175765610
14251732 17 11383842528403560598
14251764 30 18130241371548842382
14817 1 7815570530010895565
15664445 248 12037440799118153355
16945 1 18120367924259980877
17357990 137 16845021232965463685
21061003 4 18411981334302312479
21330990 113 16054939493701772556
238078 22 18262813869333835366
2748010 2 18192405615440675308
3286 77 18337961189645419251
3797600 57 16912864506593164987
458136 41 17975987783910100900
5262128 65 16371296648385886469
549884 4 11094796348851772135
568465 68 18336259063872386190
576247 118 18338233761075595936
5845 1 13505493996691122341
6992083 37 17203313507998844996
7097593 13 18271253802013414635
81228 2 17766274271979746380

> <PUBCHEM_SHAPE_MULTIPOLES>
376.74
5.86
2.99
1.79
0.26
0.57
0.54
-3.91
-1.94
-2.16
-0.67
1
0.49
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.621

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$