49792335
  -OEChem-04252422563D

 41 44  0     0  0  0  0  0  0999 V2000
   -4.2197    4.0667   -0.0453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    0.2562    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.8389   -0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.0481    1.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.0357    1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.0526   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -1.0158    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.2831    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -2.1318    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -2.2870   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.0349    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    0.8433   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -3.3487   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -2.0433    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -3.4276   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -0.8484    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.1141    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5364    0.7581   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    1.4865    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    1.4844    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -0.3647   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    1.3109   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    2.3760   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    0.5268   -1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8971   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    1.9333   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -2.3675   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0830    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -4.2613   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -4.3883   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -1.8167    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -0.4610    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.4299    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    0.2676   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    1.5851    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.8547    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -1.4298   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964    1.2571   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    0.1540   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8608    2.5800   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2954    2.3806   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792335

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.15
11 -0.01
12 0.05
13 -0.15
14 0.54
15 -0.15
16 0.44
17 -0.14
18 -0.15
19 0.16
2 -0.28
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 -0.15
26 0.16
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.37
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
7 0.14
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 2 6 7 8 11 rings
6 17 20 21 23 24 25 rings
6 5 12 18 19 22 26 rings
6 6 7 9 10 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02F7C54F00000001

> <PUBCHEM_MMFF94_ENERGY>
63.5076

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18408885173946146502
10928967 22 11599996635905142149
11513181 2 18199469870527921501
11796584 16 11239733932659418490
12107183 9 18189038847071526482
12107698 1 17532379862371337433
12166972 35 12463577300792067778
12422481 6 17458061560588630636
12769317 202 18272929423279565520
13540713 4 18263946396180673587
14251764 38 18193553372736728385
14251764 75 18055079753359948329
14347329 18 18409448081129665488
14466204 15 18410290354481356192
14790565 3 18264497350564347396
14848178 96 18264489490594386185
14931854 50 18201430360169927677
1601671 61 18260833726212165076
17780758 139 10953453029747789087
17980427 26 18115573843300325823
18608769 82 18339083808756618403
19053607 189 18337660911017823393
193927 3 8862950471892335346
21033648 144 18342465841756269267
21033648 29 17313671422166444565
21279426 13 18272101504536655342
21859007 373 18409443662409910924
22182313 1 18267329636181867314
22393880 68 17989201594324816535
23559900 14 18125718985154224571
2838139 119 18411976949161698208
3459 39 18271795865746480896
4058900 60 18187374203256753578
4371632 12 14329726881073132224
445580 182 12613020670507928095
5104073 3 18188496774531806691
5372103 7 17315048040857959029
53917941 68 18129373968358793558
6086070 43 17917704756176445986
7288768 16 18113336401772606331
7495541 125 10087636001132681362
7918774 8 8214152884221050496
7970288 3 9511197239189031028
9981440 41 18260550022247707171

> <PUBCHEM_SHAPE_MULTIPOLES>
515.24
14.72
4.17
1.13
2.07
0.82
0.01
-14.87
2.88
-0.96
0.33
-0.19
-0.25
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.228

> <PUBCHEM_SHAPE_VOLUME>
277

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$