50886747
  -OEChem-05241319003D

 49 51  0     0  0  0  0  0  0999 V2000
   -3.3643   -0.4320    1.0531 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    1.1219   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.3196    2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.1856   -1.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    3.0360   -0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.5993   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    0.3650   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.5723    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   -1.3668   -1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.5159   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    1.1123    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    2.3321   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    2.3276   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    1.5206    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    2.7356   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    2.7575   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    1.9595   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    0.4887   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.8792    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -1.5453   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.9476    2.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -3.2138    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.5860   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -1.6784    3.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -4.2243   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -3.9167   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368    2.5550   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -0.0158   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    1.0592   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.2015   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797   -2.2832    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.9774   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352   -2.0322   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014   -0.6780   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0373    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -2.1437    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    2.6562   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    1.2315    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    3.3689   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730    3.8388   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.8255    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.5338    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -3.4614    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -2.3568   -2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -5.2641    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -4.7161   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -2.6593    3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -1.0991    4.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -1.8155    3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 27  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50886747

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
105
18
83
110
102
120
44
6
66
62
82
60
115
38
99
45
21
35
88
116
11
122
109
17
106
95
89
79
108
55
92
101
117
43
77
36
118
52
91
76
75
47
73
121
64
19
41
111
49
9
59
51
32
37
104
71
33
14
3
57
84
50
56
74
25
28
16
30
65
58
27
68
7
4
23
113
54
94
10
114
70
119
67
80
26
123
48
98
78
20
96
29
81
39
90
5
87
103
42
12
69
100
53
40
112
31
2
61
8
24
93
15
86
63
85
46
34
107
97
13
72
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.08
11 0.08
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.18
17 0.11
18 0.33
19 0.04
2 -0.36
20 0.23
21 0.28
22 -0.15
23 -0.15
25 -0.15
26 -0.15
27 0.49
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.56
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 8 9 hydrophobe
5 1 4 18 19 20 rings
6 10 11 12 13 14 15 rings
6 19 20 22 23 25 26 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>
1

> <PUBCHEM_CONFORMER_ID>
0308785B00000001

> <PUBCHEM_MMFF94_ENERGY>
78.9648

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15051147074752636214
107951 10 17916573379922491683
11578080 2 17749678372350932648
12166972 35 6699219314703985720
12403259 327 14854948939844800391
12553582 1 17908718232699309731
12633257 1 14924770195571175718
12643181 29 18337385063254567206
12788726 201 18265913371480369707
14251751 93 18413388713623303154
14251757 5 18335978752942478626
14279260 333 17845650482418069018
14863182 85 17041486007838745829
14866123 147 18408317779535094959
15484559 13 14321364090348544164
17809404 112 17760971413140131798
17909252 39 18047178662712253716
18603816 31 17605009172364441302
19319366 153 17488462064685131954
20775530 9 18117838798582514710
23379529 103 18263067856625431254
238 59 16839692750583011555
3383291 50 18334579062040566463
340366 18 18271514373047426717
3737641 26 18049713019359583326
4058900 60 17981319316283907517
44062 13 18408595964102646430
463206 1 18268709588448075178
508706 21 18333445447871456863
5265222 85 18336821017415065884
56633871 153 18044924676518304063

> <PUBCHEM_SHAPE_MULTIPOLES>
537.8
9.71
5.01
2.02
10.32
2.39
-1.44
1.85
2.87
-6.02
1.31
1.86
1.43
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.448

> <PUBCHEM_SHAPE_VOLUME>
304.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$