70670565
  -OEChem-05072422233D

 50 52  0     1  0  0  0  0  0999 V2000
   -0.9251    0.9215    0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125   -0.5081    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    3.3489   -1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    3.4295    0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -1.4658    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -1.9638    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -0.5251    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -2.9242   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621   -2.3437   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.4132    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0956   -1.0042   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439   -0.1081   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    0.4468   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    1.3667   -0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4343    0.0626   -0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9477    2.8056   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    0.5512    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.2516   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795   -0.5937    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.2017    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    1.4747    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -0.7487    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.0982    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -1.1252    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.0341   -2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   -1.1211   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7823   -2.0250    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -2.3004    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302   -3.1245   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -3.8847    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -2.2057    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -3.0456   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425    1.4193    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    0.1121    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369   -0.4935   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835   -1.1760   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    0.9325   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.7619   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801   -0.5674   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    1.3394   -1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    1.1372   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.6645   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8310   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    2.4941    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -1.4722    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -1.4588   -3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    1.8477    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -2.1436    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -1.6158   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    4.2842   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 50  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70670565

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.14
11 0.14
12 -0.29
14 0.34
15 0.34
16 0.66
17 0.08
18 0.14
19 0.42
2 -0.36
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.29
26 -0.07
3 -0.65
37 0.15
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.5
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 16 anion
5 2 15 18 25 26 rings
6 17 20 21 22 23 24 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
043658E500000001

> <PUBCHEM_MMFF94_ENERGY>
57.3959

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11527943486678122250
10692045 39 10087382004988134772
11056379 131 18339082584068342633
11315621 246 18410577266770235767
11524674 6 17060616724805363511
11963148 33 18412255142879626742
12596602 18 14404898128943498095
12616971 3 13901897891875207088
12788726 201 18187917336425795729
13540713 5 17678727930344487944
13631057 29 18408599245272901345
13668630 136 18131074822789559502
13673619 4 17989488532452299257
13685833 64 17275107232310590078
13782708 43 17846778516005207103
13878862 14 15140961803476353182
14068700 675 18260265265483634197
14117953 113 18342450462011132935
14123256 34 18342741849228854763
14251764 18 12607401109026922835
14251764 30 18060140968063110031
14347332 77 18335134263424384856
14556957 393 17168153308065317245
14767858 380 17821450170500768122
14931854 50 18040425612613482579
15183329 4 18408041818568710691
15350500 55 13262978364007831462
15352257 5 17489872639409316190
15461852 350 18408608038110082038
15510800 12 18130232665919340415
15705408 1 17680420341550318325
16994733 274 14346059907713995247
18335252 98 17989489637245357078
18643901 69 18341619200638291471
19427546 20 18187923920627030013
2026 5 17916311537580025646
20621476 21 17989494017125750766
21150785 3 18259990383935213694
21267235 1 18409731798812027115
21315759 40 17821725001838227242
21403212 168 12823302273778474493
21424621 283 10953724596203552783
21585481 104 16371273421424750815
21623969 137 16702310031360411390
2297311 6 18341895177835544213
2303208 19 17632577124228173890
23522609 53 18116456772237629181
23559900 14 18120922057690067873
249057 25 17531246111533315600
2838139 119 15140681371606619502
3004659 81 18040988579529871667
33382 64 16917354701896701430
335352 9 18334847317967257237
34797466 226 18202562895975114320
4107672 100 17894904093610305533
4325135 7 17822009800449854822
437815 12 18131068264521931777
46194498 28 18273215314063216740
465052 167 18131071588467968245
497634 4 18041558035910750141
59755656 215 18412262835096942751
6009941 240 17059506118923211721
6058803 2 17462272539519900768
6700243 42 18126025792417591252
7237137 82 18114176394080295613
999808 66 17346604066490885847

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
20.32
2.88
1.42
0.61
1.94
-0.37
-16.33
-7.82
-4.62
-0.22
2.07
-0.24
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.548

> <PUBCHEM_SHAPE_VOLUME>
279.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$