70249600
  -OEChem-05052403523D

 38 39  0     0  0  0  0  0  0999 V2000
    0.0810   -0.8723   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    1.9022   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382   -0.5895    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    3.9358    0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    2.4289   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.2177   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    1.1745   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.6804    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -0.2928    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -0.9513   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.6830    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.8330   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    1.0993   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549   -2.6513   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.7165    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -1.0576    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -2.6532   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.7184    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    2.8447    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -1.6867    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -2.4657   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    3.0181    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -2.7007    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -1.3089    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.0353   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    2.9163   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    1.6294    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -3.4082   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    0.0445    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -3.4068   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    0.0350    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    3.8082   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.4957    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637   -1.6879    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -2.6682   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -2.5553   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3850   -3.1913    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    4.0682    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70249600

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.42
17 -0.15
18 -0.15
19 0.34
2 -0.36
20 -0.15
21 0.06
22 0.66
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
34 0.15
38 0.5
4 -0.65
5 -0.57
6 0.08
7 0.08
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 22 anion
6 11 14 15 17 18 20 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042FEC8000000001

> <PUBCHEM_MMFF94_ENERGY>
69.5892

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.665

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18048027476893026190
1100329 8 18267027146383819161
11680986 33 18043256949264432187
11963148 33 17612590442478052963
12107183 9 18269849623150240369
12166972 35 17604156926578859710
13140716 1 18192706976110892906
13533116 47 18338801234077804147
138480 1 18411135840363504812
14022349 108 18338801233708824753
14341114 176 18272092660608220603
14787075 74 18186526496839439490
14955137 171 18272092673487555206
15927050 60 17908989056220118086
18785283 64 18263361554799510624
20028762 73 16973374037395256951
21033648 29 17559372692101902499
21041028 32 18341614789380343865
21421861 104 18269294463856095345
22182313 1 17896579817586412581
2297311 6 18267595598116441910
23352939 185 18342184349451464112
23419403 2 18115005481650201765
23557571 272 17981889644874618566
23559900 14 18411408497893286459
25147074 1 17987799748061224919
3117164 225 18341624664069294657
3421961 26 18410293644135991913
43471831 8 18049721012251685501
5104073 3 18196927769495985746
6287921 2 18200579423726028778
7364860 26 18339360867831416508

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
10.11
4.15
0.89
4.05
3.7
-0.07
-7.89
-1.81
-2.94
0.05
-0.17
0.04
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.321

> <PUBCHEM_SHAPE_VOLUME>
236.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$