22899348
  -OEChem-10101915043D

 45 46  0     0  0  0  0  0  0999 V2000
    7.4708   -0.0201    0.0724 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.7868   -1.6279 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916    1.8580    0.2646 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    0.6439    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.0525   -2.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -3.2465    0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107   -2.2074    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.0265    0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -1.2388   -1.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    0.9797    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    0.3183    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.3276    1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -0.2833    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -0.1235    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.2635    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    0.3999   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    0.2618   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2136    0.9465   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -1.4901    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -1.3303    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    2.8917    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -1.0252   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    2.2332    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -2.0136    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    0.6076   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.1166   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -2.2318    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.3983   -3.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.6979    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.7592    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.3532   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    2.7887    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241    0.4440   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.0446    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -1.7543    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183    3.8938    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219    2.7226   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -2.9541    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    0.9748   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.8327   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    2.1703   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -4.0497    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -0.9902   -3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    0.5227   -3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.9573   -4.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  1  0  0  0  0
  6 42  1  0  0  0  0
  7 27  2  0  0  0  0
  8 17  2  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 31  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22899348

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.34
10 -0.14
11 0.09
12 0.42
13 0.09
14 -0.14
15 -0.15
16 -0.15
17 0.3
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.36
23 -0.15
24 -0.15
25 1.16
26 0.06
27 0.72
28 0.28
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.22
42 0.5
5 -0.22
6 -0.65
7 -0.57
8 -0.51
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 7 27 anion
6 10 11 15 18 21 23 rings
6 13 14 16 19 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
015D6A9400000003

> <PUBCHEM_MMFF94_ENERGY>
76.9917

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14405180642769024566
10595046 47 18408323302382723650
11315181 36 18333452066716356281
12236239 1 18410292480241903424
12596602 18 18410856577257632298
13073987 5 18334576849705095994
13583140 156 17988920072282547603
13631057 29 18338515356375169067
13782708 43 14979685338940043268
14856354 85 18270969062693351919
17844677 252 18340773740146605816
18927931 339 17917713526146151669
20511986 3 18336255752384159504
21033648 29 16056592102084543976
21792961 116 14549026464794766740
220451 1 18260553299149101600
23081809 10 18040438802547186696
23559900 14 18272080621683144969
23598288 3 18130789027286700477
24771293 8 18188212113391664028
300161 21 18336264561520098736
34797466 226 17561370595287965456
4073 2 18186527617978865866
4169191 19 16951422082020477772
497634 4 18187362155883647999
9981440 41 17631732652544226831

> <PUBCHEM_SHAPE_MULTIPOLES>
520.97
17.47
2.61
1.8
23.27
0.67
1.8
-3.57
-0.93
-4.01
-0.92
-1.19
0.28
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.249

> <PUBCHEM_SHAPE_VOLUME>
293.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$