70244775
  -OEChem-05142421293D

 40 41  0     0  0  0  0  0  0999 V2000
    0.2690    0.9235   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.1873    0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    3.5881   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    1.7737   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.8996   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -2.6409   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.2217   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.1613   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.7410    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -1.9872   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7788   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    0.0132    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.3698   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -1.0926   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.5573    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    0.6569    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.2606    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.7253    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -0.0768    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    2.1163   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    1.9360    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    2.4377   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -2.6206   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.1856   -2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -3.1180   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -3.4629   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -3.0657   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.8585   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -1.9831    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -1.2261   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -2.0615    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.2450    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.5829    3.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.5717    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    2.9449   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.9975    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    1.9759    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.9465    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    2.8029    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    3.8208   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70244775

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 0.42
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.34
21 0.06
22 0.66
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
40 0.5
5 0.14
6 0.14
7 -0.14
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 22 anion
6 7 8 10 11 12 13 rings
6 9 14 15 17 18 19 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>
7

> <PUBCHEM_CONFORMER_ID>
042FD9A700000001

> <PUBCHEM_MMFF94_ENERGY>
60.5759

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17917705782320493746
10382601 240 18040721415126196180
12156800 1 15046985208429802740
12553582 1 18188197724316759422
12633257 1 18040990743761106347
12644460 14 18262820513553121049
13140716 1 18337390555668113461
13583140 156 17676762085938812279
13965767 371 18056173814151278410
14178342 30 18343010099706264791
14341114 328 17967814955298770938
14787075 74 17676501535679089158
14955137 171 18410016524757084376
15375462 189 17676481714114822466
15475509 35 16878238502102008249
1601671 61 18340773641599539780
16945 1 18334843992233398030
17349148 13 18271228483634911607
20723712 36 18341611503756313840
21033648 29 17843948261791121969
21427221 339 18410575071878696417
23352939 185 17627541271005962062
23558518 356 17471862870642386052
23559900 14 18129114329296340543
2748010 2 17834663903584960854
6287921 2 18270952578914395842
7064713 232 18200297918668807392

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
6.98
3.1
1.9
6.55
1.66
-0.75
1.68
-3.52
-1.56
1.15
-1.07
-0.06
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.325

> <PUBCHEM_SHAPE_VOLUME>
239.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$