146137917
  -OEChem-06142410133D

 43 45  0     1  0  0  0  0  0999 V2000
    2.9165    0.6922   -1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.9825    1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    1.1369   -0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    1.6644    0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    1.9768   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -0.2795    0.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -0.5447   -0.7803 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   -1.9920    0.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771    0.7491    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    0.7892    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    0.4994   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7583    1.3813    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.9158   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -0.5496   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    1.1785   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    1.0155    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.3214   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    0.8558    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.5038    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126   -1.1441    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252   -2.7629   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498   -1.5888   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -3.7934   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.1087    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479    1.6343    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.5567    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    1.2163    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    2.4418    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.0350   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    1.8090   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.0246   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.3745   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.2284   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.8606   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.7437   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    0.4612   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    1.7054    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    1.0519    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -1.7204    1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.0287    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2652   -1.1132    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798   -2.0710   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125   -4.7074   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  3  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146137917

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.09
11 0.28
12 0.3
13 0.06
14 0.09
15 0.3
16 0.57
17 0.28
18 0.26
19 0.2
2 -0.57
20 0.04
21 -0.2
22 0.37
23 -0.18
3 -0.66
4 -0.21
41 0.15
42 0.15
43 0.18
5 -0.21
6 0.31
7 -0.71
8 -0.57
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
3 6 8 20 cation
3 7 8 22 cation
5 6 7 8 20 22 rings
6 1 3 11 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B5E33D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1009

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.27

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16630231534191212320
11545043 162 18272647965772926353
117089 54 17756152537809057251
11719270 70 17346597431040538500
11796584 16 18341050718403008771
11809386 21 18409731794517267507
11963148 33 18337667525805600422
12166972 35 18261678159178486413
12596602 18 18342455945998242696
13167372 99 10087642594166112314
13533116 47 18041003930133936404
1361 4 18194683893712357483
13782708 43 18412823620533870891
14068700 675 18260266313782825076
14211702 104 18272377463910577879
14251751 18 18342176708773345819
14289585 56 16298651863636685175
14341114 328 11743845737697411541
14598715 104 11602825752232235486
14848160 23 18201999919444657336
15183329 4 16153427225177730848
15188451 53 18341610456137819207
15510800 12 18060426832918605311
16994733 274 9943517506191061862
17913733 40 15051735274433669214
18222031 100 17458061565089650244
19377110 9 14117520908941518439
20028762 73 18410855460735732722
20567600 247 18187361034512295810
20642791 268 12391518606957883505
21267235 1 16298683702429729465
21424621 283 10087634906042550132
21521239 73 17603864554552460363
21623969 137 16988570125587696495
21637258 2 18113894928057171848
21641784 216 13190623768169361966
220451 1 18260554381027478392
22079108 93 13901612014530858336
22122407 14 10807640238262878382
2215653 11 16515408456459773088
23081809 10 18113627789027492484
23522609 53 18044405792834524452
23559900 14 16733562601645787700
23569943 247 17314781893843911890
23590187 198 18333733498543076817
25122255 55 18341060656762653054
3680242 22 14405183946337464114
392239 28 14764623118571061522
397830 11 18130775819887693160
4058900 60 11386357106637626824
4340502 62 15195279799264649964
439807 62 18338517547378182339
465052 167 18131352999537263948
5104073 3 17846503681491165289
5283156 175 18187085083738863555
531348 171 18115022992448410905
559249 180 18408322168780492955
5718773 13 18270396221968304615
5758199 1 13326848937891843524
59755656 215 17823137826507498746
636775 72 9438816384680493966
7808743 9 9367080943243370479

> <PUBCHEM_SHAPE_MULTIPOLES>
431.7
19.44
2.78
1.4
3.16
2.78
0.33
16.61
-1.65
-5.19
0.07
1.12
-0.23
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.566

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
