49790060
  -OEChem-04262417133D

 42 45  0     0  0  0  0  0  0999 V2000
   -4.3655    4.0109   -0.0543 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.3182    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.8339   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -1.0585    1.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.2554   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.2102    0.5205 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -0.9354   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    0.4089    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.9381    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -2.0743    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.9030    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -2.1485   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    1.1263    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -3.2695   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -2.0272    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -3.3086   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.4460   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.9012    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.9900    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    0.0552    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    1.1662   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    1.4284    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.4298   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187    2.3166   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650    0.4583   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594    1.8314   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178   -2.2136   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    2.1661    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -4.1961   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -4.2537   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -0.3560   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -1.8836    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -0.5324    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    2.6349    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.4300    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    2.1056   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9085    0.9981   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    0.3350   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    1.8039    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -1.4971   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192    0.0806   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    2.5116   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790060

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.09
12 -0.15
13 -0.01
14 -0.15
15 0.54
16 -0.15
17 -0.3
18 0.44
19 0.14
2 -0.28
20 -0.14
21 0.26
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
34 0.15
35 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
5 0.31
6 -0.71
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
5 2 7 8 9 13 rings
5 5 6 11 17 19 rings
6 20 22 23 24 25 26 rings
6 7 9 10 12 14 16 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>
02F7BC6C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.3934

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 11671772759345709781
11513181 2 18200313195962236933
11796584 16 11239733936870048258
12166972 35 12535351216603737922
12422481 6 17385722500100675124
12633257 1 15791739611251444311
12769317 202 18272084994001653736
14211702 104 10159162527155987628
14251764 38 18193832653037904857
14251764 75 18055359029360869729
14347329 18 18410288103591718640
14466204 15 18410570725619816824
14790565 3 18337115691216290212
14931854 50 18201429260631919621
14950920 106 11602834458494551485
15961568 22 18113898243387355253
1601671 61 18260550043564209476
17780758 139 11025793194021312149
17980427 26 18115854218733773175
18608769 82 18339082709281913907
19053607 189 18265882584464709353
21033648 144 18341059553589132179
21033648 29 17023467414037051333
21279426 13 18343313569806253198
21859007 373 18340757222499360320
22393880 68 17988354974682259519
23559900 14 18124312709882551835
2838139 119 18411413999155483848
335352 9 18341898511542445638
3388396 114 18268975537007683221
4015057 19 16701743877340184560
4058900 60 18259992552525050418
445580 182 12685359735227579879
5104073 3 18187370874656664531
5372103 7 17387388205105121317
53917941 68 18129653248559717118
5486654 36 9222961395575541663
59755656 215 18412833469579462188
7288768 16 18113053827336989459
7970288 3 9439138549818372004
9981440 41 18259987076652537187

> <PUBCHEM_SHAPE_MULTIPOLES>
510.26
15.34
4.03
1.03
5.94
0.5
0.01
-14.58
4.09
-1.03
0.25
-0.72
-0.11
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.091

> <PUBCHEM_SHAPE_VOLUME>
277.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$