129051185
  -OEChem-06202408573D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.2274    3.9919    0.7373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.1046    2.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    2.3778   -0.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.7088    0.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    0.2715   -0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.5068    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -0.0630    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.4091   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -0.8219    2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.1674   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.2391    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -0.4442   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    1.6965   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.1272    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -0.3311   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.2403    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    2.3621    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.0577   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.2057   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -1.0142   -1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -1.9236    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809   -1.8104   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    1.1643   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -1.0994   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    0.0856   -1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.5660    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.0104    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -0.2168    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248   -0.8096   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    0.6312   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.4407    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.8881    2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.2404   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.0493   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.2784   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -1.3328    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    2.4605   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443    1.8122    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.9038   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -2.1336    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -0.9276   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -2.5418    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -2.3422   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019    2.0867   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -1.9392   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    0.1683   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051185

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.29
10 0.3
11 0.54
12 0.12
13 0.57
14 0.09
15 -0.15
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
35 0.15
36 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.48
6 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
6 12 15 16 20 21 22 rings
6 14 18 19 23 24 25 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07B12A3100000001

> <PUBCHEM_MMFF94_ENERGY>
90.1301

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408320012263968147
10369192 42 16769827909623592720
10498660 4 16805327712721032188
10595046 47 18408327670580832230
10670039 82 18335423444062989812
10692045 39 8429781390519641500
10906281 52 18335136441874585359
11056379 131 18341613703106610671
11089746 13 16515398565392787386
11101153 10 18337962293230923220
11545043 162 17846495898757119096
11578080 2 17558855904847283653
12166972 35 17560813130339817788
12236239 1 17530961393149726495
12403259 415 17775280556574953288
12788726 201 18408036317073950051
13631057 29 17096094726522852195
13673619 4 17561364015281776675
13782708 43 17561082518398031566
13911987 19 18114177583992127063
14251757 5 18042126633904999227
14251758 9 12535356691885199522
14251764 30 17774724267968576207
14347332 77 18273214175121072446
14528608 73 16950560008510381182
14931854 50 17894642478441149884
15021287 119 13758072991347365915
15142383 8 14261362327317819298
15183329 4 17894916183938182646
15375358 24 12829207763236281754
15806764 133 17417799647749971929
15842332 3 17825653470488852097
16994733 274 14779810647960168167
17349148 13 17894632551911709575
17844677 252 18060416919717152888
1813 80 15913334615009844520
18222031 100 18270952557360333967
19141452 34 11095885947457840552
20511986 3 15719938237508577187
21304303 64 16081369627414593997
21315763 178 11815894540232761820
21424621 283 12468899959341675351
221357 26 18412267259329488692
22182313 1 17488438863224300208
22950370 63 15769779095179142866
2297311 6 18413109476751847695
2303208 19 17561363993337487078
23522609 53 16485316021192034808
23557571 272 18272091561128052717
23559900 14 18114180907700188909
249057 25 17894904097567597376
255183 451 17978505662224143775
34797466 226 18113622321444544870
3610482 184 18118146713367343580
4340502 62 8718558215359955464
46194498 28 17846501478436809252
497634 4 18113618967491324781
5281201 14 17703783734968719928
6081469 158 16271919433941961325
7495541 125 17561081419376571854
7808743 9 18194125114056272601
9981440 41 13840259278496065529

> <PUBCHEM_SHAPE_MULTIPOLES>
494.66
14.8
2.6
1.81
7.73
3.32
0.44
-4.54
-6.75
-4.48
0.16
1.27
-0.24
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.833

> <PUBCHEM_SHAPE_VOLUME>
276.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
