44821289
  -OEChem-04262413163D

 49 52  0     0  0  0  0  0  0999 V2000
    0.5193    2.2824    2.3229 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    3.4108    1.6073 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.8000   -1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.9323    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -1.6797    1.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.0109   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.2094   -0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    2.0973   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    2.6513   -2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    3.4204   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    1.3580   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.5751    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.4312    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.8955    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.1616    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -1.2172    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    0.8684   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -1.8893   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.1964   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -1.1825   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.6379    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -2.1178    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -1.8220   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -1.0587   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -1.9853   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -1.2771    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -1.6038   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.8953    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -0.6510   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    1.2570   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    3.0472   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    2.1779   -3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    3.4648   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    4.3472   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.9795    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    1.9434   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -2.9648   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    0.7466   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556   -1.7060   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -2.5461   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -3.6976    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.6034   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -2.4083   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -1.1182    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -1.7375   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -0.4721    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6857   -0.3394   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775    0.1990    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9477   -1.4858    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44821289

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
49
75
93
38
65
79
31
102
48
57
22
78
15
35
53
39
81
18
23
21
96
92
3
70
64
95
44
42
82
56
84
17
61
40
41
89
7
85
106
94
28
10
101
51
33
37
2
25
54
80
6
50
12
105
69
74
90
43
26
4
86
34
20
73
9
52
62
68
11
5
27
77
14
99
100
59
45
98
16
47
36
72
32
60
58
76
46
29
24
66
88
63
8
13
83
103
67
97
71
19
30
87
55
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.24
10 -0.2
11 0.62
12 0.58
13 0.12
14 -0.18
15 0.03
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.34
22 0.57
23 0.12
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.14
3 -0.57
30 0.1
31 0.1
32 0.1
33 0.1
34 0.1
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
42 0.37
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.27
7 -0.55
8 0.05
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 6 11 12 13 rings
6 15 16 17 18 19 20 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02ABEB2900000001

> <PUBCHEM_MMFF94_ENERGY>
85.6992

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.605

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18411705348267400010
10670039 82 18260840259057934662
11621639 254 17752804353160829484
12166972 35 18267306620253396631
12422481 6 18121525478503226025
12788726 201 18341899567202417922
13726171 33 16877930612459534821
13947920 24 17895194463031775876
14363568 33 17753065070186083557
14840074 17 18410022039442507503
14955137 171 18269567198848795227
15210252 30 17896037809766808940
15484559 13 15243696136701323558
16728300 4 13828195350742215260
17357779 13 18409732889079670490
21285901 2 18410014333907376758
21304304 249 10807946963451853878
21641784 216 18113911428830939460
221357 26 18272371966399573634
27425 322 15938944251087663925
3027735 51 18336550408557531106
3052486 1 17823115866113010220
469060 322 17895208670245487741

> <PUBCHEM_SHAPE_MULTIPOLES>
576.94
10.03
4.14
2.01
1.3
2.31
0.31
-6.14
3.07
2.15
-0.09
0.15
1.45
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1221.631

> <PUBCHEM_SHAPE_VOLUME>
323.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$