146013528
  -OEChem-04242409523D

 37 38  0     0  0  0  0  0  0999 V2000
    5.2593   -3.8872    0.3874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    2.5256   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.2061   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    1.8396   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.0751    1.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    1.1141   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.2014   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -0.1599    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.0482   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    1.6466    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.4670    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    3.2270   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028    0.6579    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -1.3119   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.6507    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234    1.2097   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -2.6698    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -1.4077    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.4528   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -0.8560   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -1.6311   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4931   -2.2821   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -0.9734    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.4380   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    1.3419    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    2.5363    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    0.3486    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    3.5842   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    3.8165   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    3.2996   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -1.0915    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    2.2275   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -2.5394    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -3.0488   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -2.4264    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9518    0.8969   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382   -2.8594   -2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146013528

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.29
10 0.71
11 0.44
12 0.26
13 -0.14
14 0.6
15 -0.15
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 -0.57
20 0.07
21 -0.07
22 -0.18
23 0.15
24 0.15
27 0.37
3 -0.57
31 0.15
32 0.15
35 0.15
36 0.15
37 0.18
4 0.05
5 -0.73
6 -0.24
7 -0.09
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 cation
1 5 donor
5 4 6 7 8 9 rings
6 13 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
08B3FD5800000001

> <PUBCHEM_MMFF94_ENERGY>
37.3479

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17913506653278308038
10074138 170 16629136343010536137
10447042 23 18130503136582520909
10498660 4 15430305988869575005
10622 236 18341603785684862991
10670039 82 14779534648233355295
11719270 70 18192147312414387040
11796584 16 17988368057094549309
12107183 9 18123762954321852169
12596602 18 17275106137035927178
12892183 10 12750699347669198449
13533116 47 18270680990714932625
14347332 77 18411696587277875461
1454969 45 18335426764721257038
14576447 43 18341336685947607828
14848178 5 18271801281320744178
15163728 17 13334727999735672441
15183329 4 18260822679840862957
15188451 53 17703784795461521207
15342816 4 18201451293265502348
15352361 1 18335988554258301770
17134984 74 18122340439657286247
17349148 13 18131074822283053318
17857418 61 18337956684440860730
18186145 218 16805329919759833209
18222031 100 18338519643200331896
19315092 285 17917987278845628354
200 152 18341619212990904577
20028762 73 18202846539430859718
20626108 58 18343299249651980848
20645477 70 18114751532902814272
21033650 10 16298382427263342509
21315764 119 18114172061038471471
21503847 285 8502388732013533968
21585483 132 17342633881287802927
221490 88 18187943810308841216
22393880 68 17458344186384643323
23522609 53 17913239678417429521
23559900 14 18408319982231228616
23569914 152 17830982808240164487
23622692 118 18341896277051863856
270888 7 11458414739873092191
2838139 119 12252197289500164974
3004659 81 18410007749869814883
314194 84 18340496650215200065
34797466 226 16371297748103248919
392239 28 12463568461148154431
4098825 35 18334009489590336429
4259306 186 18335424568763957917
4280585 95 18117271459283286658
439807 62 18341047515144026447
44062 13 18339078186354056677
46194498 28 16589455169831851489
463206 1 18058446672569852383
5104073 3 17275386516943638441
5283384 97 18411134749004072319
57583515 39 18413102888182260423
57634706 280 17197973386514451280
59682541 52 18260820540741473671
636775 72 8571844856536160326
76465 3 18202846573726637953
7808743 9 11314030179969494937
7970288 3 18201716284437533263
960060 61 18187648041374994717
96874 4 18343292648203448423
9709674 26 18187655729350792817

> <PUBCHEM_SHAPE_MULTIPOLES>
432.92
14.73
3.7
1.27
6.32
1.44
0.21
14.65
-4.93
-4.75
-0.53
1.38
-0.07
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.991

> <PUBCHEM_SHAPE_VOLUME>
246.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
