44202235
  -OEChem-04262417333D

 41 44  0     0  0  0  0  0  0999 V2000
    3.2054    0.1821    1.3683 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    4.5794    1.3425 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    0.0686   -2.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    0.8069   -0.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665    0.1256   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.0626   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -1.3792   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948    0.8694    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -1.3891    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.2713   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    1.1688   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3047    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    0.0139   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -2.5986   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.5726    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -3.7744   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306   -0.4698   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -3.7590    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    3.2158   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    2.9151    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.4772    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    4.4874   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -1.9011    1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1676   -0.3126    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -1.3128    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.5067   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    2.0170   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.3406   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -0.8234   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.9309    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -2.6338   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -2.5700    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -4.7040   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -4.6783    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    2.9610   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.4727    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -1.9329   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    5.3668   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.6886    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791    0.1783    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -1.6274    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44202235

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
115
81
109
141
71
29
124
41
53
64
2
113
129
103
34
118
136
100
21
76
114
98
52
116
130
142
8
24
143
68
112
38
135
121
26
91
74
132
50
70
87
131
120
61
13
119
59
106
73
133
47
42
128
147
138
18
94
146
40
28
12
111
107
22
123
137
27
35
93
108
33
14
72
102
51
88
144
16
48
99
57
79
96
125
10
55
58
77
104
89
63
54
84
122
86
19
3
37
32
4
97
80
66
43
92
45
11
82
145
117
30
62
25
127
140
90
56
6
95
69
75
134
110
65
31
126
49
5
105
44
67
85
39
17
139
23
60
101
83
46
78
15
9
7
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 0.72
11 0.3
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 0.17
18 -0.15
19 -0.15
2 -0.08
20 -0.11
21 -0.15
22 -0.11
23 -0.15
24 0.16
25 -0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.15
5 -0.62
6 -0.09
8 0.04
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 9 rings
5 2 12 19 20 22 rings
6 5 17 21 23 24 25 rings
6 7 9 14 15 16 18 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>
4

> <PUBCHEM_CONFORMER_ID>
02A278FB00000001

> <PUBCHEM_MMFF94_ENERGY>
53.869

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335414725015401045
12293681 4 17978502036121057081
12539773 59 10774596348892764770
12633257 1 18338508754941434619
12655364 131 17338386424634031288
12788726 201 17546705076698294594
13140716 1 18052245490885677564
13533116 47 18409169948470609699
13583140 156 18340490071127071223
14363568 33 18410013282041100960
14790565 3 18194114360043634716
14866123 147 16969701088484374123
14955137 171 18339639044821993640
15142526 21 17480306003811397569
151778 21 18194688291869203473
17868525 174 18339928126033110209
20600515 1 17534602847165070108
20739085 24 18272930514428092130
21120745 212 17980785761149600276
23558518 356 17619332227077247978
23559900 14 17822286929204336677
23845131 108 17762327420346407803
3380486 145 18053347012753236470
4015057 19 18194656269094315293
44802255 64 11309776307390180072
458136 41 18120096331813406588
563151 40 17178281185117074912
59755656 520 17619351347887619132
6442390 28 17687754156394286492
7097593 13 18343577447731973463
7288768 16 16978987014121568017
81228 2 17692517923976725324
8988823 20 18340486772703126535

> <PUBCHEM_SHAPE_MULTIPOLES>
506.36
8.05
5.71
1.87
12.3
4.09
0.33
-5.76
-3.65
-7.3
-1.26
1.01
0.24
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.929

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$