146152954
  -OEChem-06142410163D

 51 53  0     1  0  0  0  0  0999 V2000
   -5.2791   -1.4639   -1.0461 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    2.6931   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -2.4271   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -0.2475   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.7031   -0.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    0.6659    1.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    0.2500    2.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.0591    2.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -1.0618   -0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -0.9355    3.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.2626    0.6091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5412    2.2622   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.6492   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    3.3112   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    2.6626   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.1030    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    0.1969    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.0516   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200    0.7951   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.8177   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688   -1.2574    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.7753    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -1.2547   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841   -1.4415    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -2.6059   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -2.3043   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838   -3.7086   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.8323    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.0209    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    0.0412   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    2.7602    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.7442   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    3.9620   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    3.9452   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    2.1121   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    3.4368   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    0.9924   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    2.0813    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -0.2046   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    0.8563    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -1.6535   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.9556    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    0.6059    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -0.8546   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.5915   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -2.2861    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -0.4808   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480   -3.1799   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742   -1.6160   -3.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9310   -2.6158   -2.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958   -4.6869   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  3  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152954

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
117
26
54
8
50
108
95
91
75
106
84
82
101
70
92
113
21
34
102
59
33
104
116
99
35
112
4
48
69
109
103
57
93
107
18
100
105
56
81
111
10
42
119
67
63
30
51
72
78
29
46
39
87
118
94
73
44
32
37
88
15
7
68
19
31
110
43
86
83
74
79
53
25
80
52
24
12
16
115
22
96
65
89
11
3
45
90
14
114
23
61
41
28
120
38
97
77
64
49
85
66
40
17
27
36
9
2
55
6
47
62
98
5
20
13
58
60
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.33
10 -0.71
11 0.18
13 0.3
15 0.3
16 0.23
17 -0.33
18 0.09
19 0.06
2 -0.57
20 0.57
21 0.09
22 0.14
23 0.2
24 0.14
25 -0.2
26 0.11
27 -0.18
3 -0.65
4 -0.65
43 0.27
46 0.15
47 0.42
5 -0.66
51 0.18
6 -0.21
7 -0.21
8 0.3
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 donor
1 9 donor
5 8 10 17 22 24 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61DFA00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3319

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15769233664708246548
10928967 22 18338238151092088826
11135609 201 9439111031608985549
11393246 34 18269558243578089694
11545043 162 18268433443541265408
12403259 118 14979964652767125353
12596602 18 17346876775724026178
12788726 201 17605248745593225913
12925494 130 12605757283736650379
13583140 156 16630250195086024776
1361 87 17749405783645771706
13782708 43 18272091544449694358
14251740 79 17386550424225761629
14848178 5 18339923817637066899
14950920 106 17060621071111475242
15052358 14 16805863170588753005
15183329 4 17023166241881404385
15188451 53 17775845726752224967
15361156 5 18262531294724242740
15420108 30 17611731320354417509
15510800 12 18333454252949974274
15880784 105 18060136535667286842
16993427 108 16773217622499541935
17913733 40 11527680682066438533
18222031 100 18334574659709306108
193927 3 18186809088644706504
20691028 202 9799694813482326954
21279426 13 17531235202226791061
21315763 87 18201708600708736136
21458453 9 13613102516817804367
21703447 108 18188200035099816336
23536364 44 17532350077010646517
23559900 14 17241599696826932085
23572383 38 17677325159829471128
3004659 81 15357959163149242800
312425 83 14635152394679989669
3459 39 11815608624323261170
3729539 64 16444162280702173417
392239 28 16056598824183323231
4015057 19 17823692174095678285
4394409 98 17168128049109779195
444735 86 18115868508559316250
44880168 125 18047755897473492792
504579 68 16515687698475651858
508706 21 18188216403235362842
5104073 3 14260535498979241215
513202 73 18337958883205809638
613672 6 18114177575132595752
8863177 126 18200312114137282510

> <PUBCHEM_SHAPE_MULTIPOLES>
512
16.96
3.72
2.43
15.72
0.52
-1.24
18.71
2.44
1.41
2.82
-1.99
0.58
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1039.234

> <PUBCHEM_SHAPE_VOLUME>
298.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
