70958255
  -OEChem-04192417513D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.8452   -1.8559   -0.0720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -1.3345    1.8230 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    1.8699   -1.6339 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    1.4267   -0.7294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.0569   -1.9829 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791   -0.1354   -0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    0.3926    1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    2.0986    0.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.3899    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    0.3221    0.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6937   -0.8450    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.9007   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -0.5092    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.5456    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -0.0409    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    0.2765   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580   -1.8698   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.2257   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -2.3722   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.5501   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    1.6640    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    1.1362    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -1.3689    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -0.2798    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    0.3314    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -2.5231   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.3922   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -3.4033   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -1.9406   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    3.0331    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70958255

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.28
11 0.68
12 1.02
14 0.09
15 0.63
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 0.63
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.5
4 -0.34
5 -0.34
6 -0.43
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 21 anion
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043ABCAF00000002

> <PUBCHEM_MMFF94_ENERGY>
54.3231

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17167859729944436925
10608611 8 18407758140262772572
10646746 165 17822005402582360332
12236239 1 16845581902486299882
12553582 1 17985840237398344990
12707595 3 18269843025648027902
13134695 92 18271519781148996116
13296908 3 18333734610855035054
13583140 156 17532908671592643424
15219456 202 18409449197651772241
15502722 9 18342739650178985188
16945 1 18273496758631939930
1813 80 17201101205216305262
18186145 218 18272939349138760218
18915476 22 18343021099259206946
19049666 15 18261110708119970168
19433438 38 18187655669585338142
200 152 17846495889950835238
20645477 70 18131347488571847694
21486144 27 18334852792906120045
21639500 275 18202001075154668400
22112679 90 15985104106757071792
221490 88 18341061799719955870
22802520 49 18336263448886263381
22943178 12 18334860514977756218
23114952 82 18335154106537295964
232386 152 15338828751130285286
23402539 116 16877949308942731790
23526113 38 18121495756696729070
23557571 272 17968103039992682189
23559900 14 17895476917060705958
238 59 18197752540296639670
2748010 2 18409449215295871472
3323516 105 18409176506057456666
5161694 15 18264204720966212310
5281201 14 18335147483428518356
6049 1 18334019375708044765
6287921 2 18191036800636615404
6913067 236 18123171665899417555
7615 1 16773795883309083698
77492 1 16845577512913587818
81228 2 17603596244140849345

> <PUBCHEM_SHAPE_MULTIPOLES>
372.32
7.84
2.27
1.46
0.96
0.3
0.1
-0.51
0.74
-1.95
0.11
1.45
0.12
1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.862

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$