44246365
  -OEChem-04162405143D

 49 51  0     1  0  0  0  0  0999 V2000
   -2.7391    2.6816   -0.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4649    2.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -1.9089    2.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -0.3796   -0.0180 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4594    1.3152   -0.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.1243   -1.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    2.4536    1.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.8263    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.8984   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    1.2539    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.2813   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -0.5873    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.8760   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    2.1044    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -2.0480   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    2.1087   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -0.5929   -2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -0.8930   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6637   -2.2960   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102   -1.2660    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.7983   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.5442    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -1.0766   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206   -1.4494    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.9858    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6763    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.6144    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.2525   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    0.4284   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    0.0856   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.3634    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -0.0935   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    1.0724   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    1.4893   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -2.7013    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -2.3415   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.8637   -3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -1.2600   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    3.0312    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -1.6849   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -2.0583    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942   -3.3476   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.3332    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.5066   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868   -1.0021   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -1.6646    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -2.2857    3.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -1.0091    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -2.7582    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246365

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.38
10 -0.12
11 0.64
12 0.27
13 0.3
14 0.62
16 0.5
17 0.14
18 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.28
3 -0.36
32 0.4
39 0.37
4 -0.81
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.47
6 -0.87
7 -0.49
8 0.41
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 cation
1 6 donor
1 7 donor
6 18 20 21 22 23 24 rings
6 4 6 8 9 10 11 rings
6 5 7 9 10 14 16 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>
8

> <PUBCHEM_CONFORMER_ID>
02A3255D00000001

> <PUBCHEM_MMFF94_ENERGY>
72.8285

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17458340806050078564
11725454 13 10663828468071910260
12363563 72 18341618147780524975
12596602 18 16630234892476582766
12633257 1 17489596709171560967
12714826 92 18342752805157690412
12760667 363 18412263909160266742
13103583 49 17988656228073207835
13402501 40 18040435490558533746
13544653 18 18413389852148085972
13965767 371 15980931387189558115
14251740 79 17749111062879059354
14790565 3 17193461033490842057
14844126 61 17986377907110607614
16752209 62 17241583148955393527
17492 54 10231188132049875435
20101258 96 18130506349756557376
20739085 24 17346317159103290336
23175994 123 18334574685320718111
23559900 14 18114739442453877021
2838139 119 9727639380150195258
3027735 51 18262523567756564354
484985 159 18269551654639412335
5104073 3 17916571048261665426
513202 73 17701276737094436542
9862886 166 17894349978278355242

> <PUBCHEM_SHAPE_MULTIPOLES>
486.68
10.16
3.01
2.27
13.63
0.93
0.46
-9.54
-0.92
-0.43
1.62
-1.19
-0.17
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.576

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$