11683196
  -OEChem-04262407333D

 50 54  0     1  0  0  0  0  0999 V2000
   -4.7475   -1.9812   -2.4225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -0.1464   -2.2414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051   -2.0050   -1.4450 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.0457    0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    3.0316   -0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.2690   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -0.0439    1.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.5457    0.2990 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1653    1.4494   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    0.7803    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    0.0029   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -0.5732    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335   -0.9213   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -1.4822    1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3603   -2.1844   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    1.7757    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263   -2.7300    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -3.0820   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.2285    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    2.0289   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -0.0668    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.2097    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.4969    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.5733    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    3.7031   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584   -0.3079    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -1.0071   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874   -1.4656    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -1.2779   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892   -1.2140    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.5053    2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    2.5958    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    1.9190   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    2.0084   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    0.6660    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    1.3720    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -0.0078   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -0.3841   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0362    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -1.2193    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -2.4751   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -3.4261    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -4.0549   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.7079    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    2.1033   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -1.5754    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    4.7026   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402   -2.0198   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939   -1.5618    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884   -0.2830    3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 16  2  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11683196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
63
66
48
62
30
17
12
55
73
23
9
71
69
49
57
46
22
31
28
36
47
64
37
59
53
72
38
18
21
24
32
10
65
34
52
33
19
8
14
45
60
58
54
39
15
41
29
26
56
13
42
51
61
20
40
3
25
70
6
7
67
16
1
43
11
44
5
4
27
50
68
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.34
10 0.14
11 0.14
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.41
17 -0.15
18 -0.15
2 -0.34
20 0.31
21 -0.15
23 -0.15
24 -0.15
25 0.47
26 0.31
27 -0.14
28 -0.15
29 1.16
3 -0.34
30 -0.15
31 0.16
39 0.4
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
6 -0.62
7 -0.62
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 7 acceptor
3 4 5 16 cation
3 5 6 25 cation
6 12 13 14 15 17 18 rings
6 19 20 21 22 23 24 rings
6 5 6 16 19 20 25 rings
6 7 26 27 28 30 31 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00B2457C00000002

> <PUBCHEM_MMFF94_ENERGY>
95.5653

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.859

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13542462081234582123
10074138 170 16557076536442257408
10319926 262 16128667352996736961
10622 236 17679856021566002770
10693767 8 18337664321511538739
10928967 22 18411703149782513222
11135926 11 18118405283579123580
11331351 85 18413390930238638425
11991303 11 17535183354745104373
12166972 35 17386016065289036870
12236239 1 18130232687483093969
12422481 6 17846787269069298951
12616971 3 18272371975010581258
13533116 47 18409453613421634280
13690498 29 18264780857308015492
13692114 37 17840309913322729969
13782708 43 18272369750180293810
14347332 77 18334578988767399664
14565420 104 17487605563246363552
14840074 17 18343869930557136407
14848178 96 8790886281169626196
15082195 135 13190340167146461242
15183329 4 18130788992478614623
16096371 109 11959470949856677948
17492 89 18262803939806978312
17857418 61 18201715167587293238
1813 80 18410019865767517293
19301676 85 16896513192140525134
19301679 30 18411709763931604241
19303781 99 18260540079567708402
20554085 129 15410344243898878115
20691028 202 9583520944683626099
21279426 13 18040710347085118925
21682296 61 18333736827606643619
21703447 108 18333724720426736464
22061861 79 17749106703392197554
2303208 19 17385729135883182443
23522609 53 18050044118136257344
23536364 44 17968084292692836301
23569914 152 17758922997650724911
23569943 247 18337397032875449003
24771750 20 16884722536260913980
2748736 6 9727631674672846290
2838139 119 11674872282338930148
312425 54 17418374696710557810
3383291 50 18114180826592508722
3472631 163 9223224140241624544
34797466 226 16081657784563786020
3504750 166 18060139800164074483
3680242 22 18342463655190550494
3729539 64 17749106682028267979
397830 11 14692284083900596591
44062 13 18192149296435797532
46194498 28 16516255174501625452
463206 1 18412263969242420626
5104073 3 17346036783179155091
513202 73 18336266756528058997
56633871 153 18343021099064346527
6201320 77 17098089094391142859
7970288 3 18335702770955062035

> <PUBCHEM_SHAPE_MULTIPOLES>
596.22
17.35
3.46
1.8
1.42
1.82
-0.45
-16.39
2.5
3.08
-0.74
-1.49
-0.89
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.793

> <PUBCHEM_SHAPE_VOLUME>
315.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$