11461130
  -OEChem-10091909273D

 38 38  0     1  0  0  0  0  0999 V2000
   -2.2180   -0.8700    2.6036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    1.7157   -0.5522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -1.6434    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.6433   -0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -1.0847   -0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.5051    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.1525   -0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5279    2.2539    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.2579    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    2.4281   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -0.8132    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -1.4409    0.0111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9360   -0.6473   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -0.5426   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -2.7447   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -0.3541    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -0.2265   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.3797    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5046    0.5072   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757    0.8103   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.3773   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.7096    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.2403    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.4074   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    2.2059    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.6471    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.7594    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    3.4032    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    2.6074   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.0067   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.7283    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.0440   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -2.5726   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -3.3276   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -3.3644   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.4481   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.6172    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.8370   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11461130

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
65
20
32
5
63
9
46
15
62
40
64
11
38
51
13
61
4
66
43
42
16
44
58
23
56
37
27
60
47
1
35
50
49
54
36
48
67
53
31
25
22
59
41
55
24
34
12
17
39
30
57
6
18
10
45
3
33
21
26
52
8
29
19
14
2
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 0.57
12 0.44
13 -0.14
14 0.36
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
3 -0.57
32 0.37
36 0.15
37 0.15
38 0.15
4 -0.73
5 -0.56
7 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
1 5 acceptor
4 6 8 9 10 hydrophobe
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00AEE20A00000007

> <PUBCHEM_MMFF94_ENERGY>
48.1086

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603867831717982563
10498660 4 18202001083338784977
11089746 13 18409725144994984671
11595378 159 14490468647571052039
12236239 1 17418090997320173413
12403259 415 18336272309735896523
12596599 1 17489598882382931989
12633257 1 16515683368520824493
12670545 47 17531247309217137943
12892183 10 13334734592404944191
13134695 92 18060702788967665900
13583140 156 18259993681800814475
14252887 29 11314310520805755662
14341114 328 15213308559738438532
15238133 3 17676759890868074528
15295992 7 18186801391583056344
15342168 16 18410009953404575757
1813 80 17268073437068780407
18186145 218 18342170068316082447
18219364 16 18338805618632868955
18335252 114 18127964205832198149
192875 21 17418094299701826304
19862831 5 17275101730394004835
21033648 29 18408039636630170729
21475661 188 17970902268350050157
21503847 285 18335422365804749596
23493267 7 17240484693319898730
23557571 272 16055457577909938974
23559900 14 17095529439569112003
27216 239 18115307916230852881
2838139 119 18199185101707770773
474 4 18272934882378222671
57724786 102 18335994133062707844
633830 44 18187642548370143102
7832392 63 18341045324135257126
9971528 1 17775284933547638846

> <PUBCHEM_SHAPE_MULTIPOLES>
399.5
10.44
2.37
1.62
1.67
0.15
-0.93
5.17
1.75
-1.15
0.21
0.93
-0.27
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.915

> <PUBCHEM_SHAPE_VOLUME>
236.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$