41300548
  -OEChem-04262421363D

 40 41  0     0  0  0  0  0  0999 V2000
    4.0876   -0.5431   -1.4637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    0.8962   -0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.0657   -2.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -0.9278    1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    2.8535   -0.2232 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3272    2.5624   -0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -1.6588   -0.9689 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -1.3872    1.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.3136   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.6257    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -2.1278    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -0.1556   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.7836    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.1885   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -1.6639   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.9731   -1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -0.2671    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.2710    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    1.0003    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812    1.3559    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.1347    2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    0.0096    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -1.2173    2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472    2.6454   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    2.2034   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -3.0329    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.5249   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -2.4315    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    1.0991   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -2.5153   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -2.6047   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.8936   -3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    0.5964    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4552    1.5294    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    2.1097    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0904    3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -2.1254    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    3.4081   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    2.4903   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6484    3.0258   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
41300548

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
66
33
17
61
65
73
64
54
70
6
9
36
43
21
3
46
26
56
55
34
25
14
59
28
29
71
62
69
22
1
38
49
5
67
32
57
75
48
47
30
44
18
7
11
31
41
8
23
2
40
42
10
12
53
52
39
13
60
24
15
45
74
50
72
35
20
16
19
68
27
63
37
51
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.33
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.29
16 0.57
17 0.63
18 0.41
19 -0.18
2 -0.43
20 0.28
21 -0.15
22 -0.15
23 0.16
25 0.98
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.9
6 -0.9
7 -0.55
8 -0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
3 5 6 25 anion
6 8 18 19 21 22 23 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0276324400000004

> <PUBCHEM_MMFF94_ENERGY>
69.659

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16701458017085865122
10730089 43 18342457066599701621
11421498 54 16732987497055718724
11595378 159 17458626670937202573
12422481 6 16660919951631163879
12553582 1 15430310386615594102
12596602 18 17603881021514984689
12633257 1 18188470467793931474
12778500 126 17968375646210066888
13134695 92 16845020013880645254
13150687 139 10878841352252037250
13583140 156 17460015469749486767
13965767 371 18129362947846887932
14251751 18 9006791864224239552
14251758 9 15430309197452576047
14251764 38 18200882760208290433
14341114 328 17824251833898104264
14848160 33 12974150922249159738
14848178 96 17988932171221205499
16067690 210 18113618946302351329
20775530 9 15648711754265512386
21033648 29 18342453742432034575
22956985 138 11185578389408587102
23559900 14 18270412598119364039
238 59 12606281918534002312
3060560 45 14764358132627902158
345986 75 16081636782189831525
427121 178 17168986854512901442
439807 62 9655580712497089217
44317340 157 17418095391504409431
474 4 16917064477507379078
495365 180 17918277532498368111
508706 21 18127701435364364417
5104073 3 17967822643759547609
8509985 295 18260542299579938597

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
13.41
2.61
2.27
22.8
1.35
-0.82
8.28
-1.48
-0.61
0.64
-2.91
-0.3
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.038

> <PUBCHEM_SHAPE_VOLUME>
272

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$