5288538
  -OEChem-06191318583D

 45 45  0     0  0  0  0  0  0999 V2000
    6.3440   -0.1581    0.2726 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    3.3949   -0.0514 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    1.7856   -0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -3.2831   -1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5796   -0.2082    1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8568   -1.6911    0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    3.6961    1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    3.6641    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069    0.5244   -1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    4.1511   -1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.8796   -1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    0.0354   -2.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -2.3952    0.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -0.6376    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -1.1903   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -0.4439    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.5439   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.5332   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    1.0008    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -3.0849    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -1.0892    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -4.5265   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -0.0869    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426    0.6110    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.0443    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.5707    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6026   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    0.4895   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.0433   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    1.2511    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.2522    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.5642    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -5.1677    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7226   -4.7988    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -4.7335   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.0820    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    1.6492    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -0.5543    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    1.0877   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -4.1986   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406   -0.5672    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3912   -2.3309   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    4.6278    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    4.5894    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    2.3743   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
 11 27  1  0  0  0  0
 11 45  1  0  0  0  0
 12 27  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5288538

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.24
10 -0.7
11 -0.65
12 -0.57
13 -0.62
14 -0.7
15 -0.14
16 -0.14
17 0.39
18 0.08
19 0.42
2 1.51
20 0.17
21 0.16
22 0.14
23 0.44
24 0.14
25 -0.14
26 -0.29
27 0.72
3 -0.55
32 0.15
38 0.15
39 0.15
4 -0.53
40 0.45
41 0.5
42 0.5
43 0.5
44 0.5
45 0.5
5 -0.77
6 -0.77
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 12 27 anion
4 1 5 6 9 anion
4 2 7 8 10 anion
6 13 15 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0050B25A00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.3301

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.257

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122904498034276507
11049842 53 18048909340752839598
12107183 9 18047744898215612418
12788726 201 18190197839294747365
13009979 54 18042975448195865439
13583140 156 17846206778996922058
14178342 30 18409453578608448910
14347332 77 18336829813581336822
14844126 61 18335703853824293489
14856354 85 18338806740010295142
15230672 131 18121786033069576142
17844677 252 18411420657167423128
21033648 29 17988348304814340328
2132832 1 18042123322373872717
23081809 10 17676488350814961528
23366157 5 17183348860105177823
23522609 53 17895776023638004172
23557571 272 18202572777850843561
244849 19 17560255608782012580
25147074 1 17822870761225655556
3504750 166 18335410249997640530
4409770 3 18409440385196532365
4938544 92 18408879616728087124
6327066 14 18118115871397400189
90316 7 18267031720782004027
9981440 41 18192716636041007033

> <PUBCHEM_SHAPE_MULTIPOLES>
494.69
14.21
4.99
1.32
31.7
2.05
-0.34
-2.73
4
-12.03
-0.51
0.6
0.36
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.41

> <PUBCHEM_SHAPE_VOLUME>
293.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$