56832487
  -OEChem-04252421313D

 76 79  0     1  0  0  0  0  0999 V2000
   -9.0801   -3.1273   -0.6776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -1.6784    1.0874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    0.8954    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -3.2262   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    3.6757    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    5.9913    0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.4877    1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -2.8845    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -2.4595    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    3.6360   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -1.2769   -0.4165 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.6003   -0.1167    0.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    2.2262   -1.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3867    0.8026   -1.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2237    3.0148   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    0.0607   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    4.9541   -0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0959    2.1744   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    3.0905    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.7040    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939    0.6464    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -1.2052    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    4.9410    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    5.9956   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -2.4288    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -0.9470   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.4505    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -2.3369   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -0.6665    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.1401    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   -1.3540    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -3.6099    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876   -2.2254   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.9159    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.0870    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -3.4015    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566   -1.0943    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984   -3.7232   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1561   -1.4160    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4770   -2.7304   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    2.7764   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.2193   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    2.3642   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    3.8213   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.0340   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.6350   -0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    5.2216   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    1.5715   -3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    3.1807   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    1.7559   -3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.3387    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    4.0013    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    5.0718    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    5.9181    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    7.0027   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.9276   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637   -2.1488    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869   -2.7292    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.1984   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -0.5403   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    2.2709    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -2.4174   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -2.0981   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.3016   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.4991    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -4.3949    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.0614   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -2.6129   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521   -2.0214   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.9544    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.7082    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    5.9454    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -4.1892    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281   -0.0636    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -4.7514   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9081   -0.6321    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 72  1  0  0  0  0
  9 31  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 71  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 29  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 31  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 32  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 33  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 34  2  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 73  1  0  0  0  0
 37 39  2  0  0  0  0
 37 74  1  0  0  0  0
 38 40  2  0  0  0  0
 38 75  1  0  0  0  0
 39 40  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56832487

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.66
11 -0.85
12 -0.55
14 0.28
15 0.3
16 0.36
17 0.3
19 0.54
2 1.45
20 0.09
21 0.08
22 0.06
23 0.28
27 -0.15
28 0.36
29 -0.15
3 -0.36
30 0.12
31 0.57
32 0.28
33 0.28
34 -0.15
35 -0.01
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.56
40 0.18
5 -0.57
6 -0.68
61 0.15
65 0.15
7 -0.65
70 0.15
71 0.37
72 0.4
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 20 21 27 29 30 34 rings
6 35 36 37 38 39 40 rings
6 4 22 25 26 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036331E700000001

> <PUBCHEM_MMFF94_ENERGY>
114.1826

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410854369364873728
11062273 19 18193566789697836901
11227688 84 18340470184949209774
11297750 10 18188478168744438829
11331351 85 18271522086934653365
117089 54 18408606971829837439
13248334 5 18050567644827325192
13631057 29 18187644661890022938
13673619 4 18334011713565685535
13690498 29 18259980453507225646
13692115 27 18334005099558759489
13947947 73 18201435926526469351
14068700 675 18408044013190918864
14340393 91 17967529082175212287
14856354 85 18196370308769348308
15064986 266 18199183993616433140
15131766 46 16341144788589366488
15324884 4 18051936395185958580
15351339 4 17677318429552967387
15664458 18 18121491355163048477
15927050 60 17831865642524812538
16114785 44 17911238313213476753
16992752 21 18411149017670815828
19301679 30 18341332211035043958
19304144 158 11527682856090679835
21304303 172 18412269402613297121
21716022 299 17969518163219310836
23559900 14 18192428800307284931
24180151 214 12107775294883260389
255183 451 18410574032607296108
3103668 31 18262515892976936845
32027 91 18191308380430968059
437815 12 18334857251319653923
484985 159 18264487282686180393
5219985 9 18334860523557232186
57816373 69 18269834379752605247
6081469 158 18260544550470362783
6697151 62 18194373771862471239
6700243 42 17913241709873073052
9896288 288 18127975200425787937

> <PUBCHEM_SHAPE_MULTIPOLES>
772.87
21.52
7.87
1.62
8.03
13.37
-0.83
-42.84
-1.69
-1.35
0.99
-0.3
0.74
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1609.845

> <PUBCHEM_SHAPE_VOLUME>
439.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$