154884280
  -OEChem-06142410183D

 46 49  0     1  0  0  0  0  0999 V2000
   -5.8340   -0.0733   -1.3741 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    3.4300   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.1195    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.3018    1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    1.3167    0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.9822   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -2.5612   -1.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.7124    0.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.0833    1.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.5403   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.9509    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -0.0437   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.7452    0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4238   -0.6804   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    1.7275   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    0.4652    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    3.1893    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    3.1876   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.6396    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.7347    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.1800    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709   -0.4209    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.8883   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696    0.8495   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.0239    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8962   -2.2277   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0869   -1.2400   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.3997    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -1.7648    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.7470    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    0.8095   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.5883   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    0.3375   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -1.0493   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.0891   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.5609   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    3.4248    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    3.8945    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    3.8516   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    3.4419   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -1.6567    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.2383    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143    1.4434   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -2.6899    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5782   -3.0564   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9020   -1.1479   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 24  3  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884280

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.23
11 0.09
12 0.06
13 0.48
14 0.09
15 0.3
16 0.57
17 0.28
18 0.28
19 0.2
2 -0.56
20 0.3
21 -0.2
22 0.52
23 0.04
24 -0.18
25 -0.15
26 -0.15
27 -0.11
3 -0.57
4 -0.02
43 0.18
44 0.15
45 0.15
46 0.15
5 -0.66
6 -0.21
7 -0.21
8 -0.57
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
3 8 9 22 cation
5 1 23 25 26 27 rings
5 4 8 9 20 22 rings
6 2 5 13 15 17 18 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>
093B58B800000001

> <PUBCHEM_MMFF94_ENERGY>
34.4979

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10577160 103 17822290223513383292
10670039 82 15502362436420273903
10692045 39 9727364514980447316
11135609 99 17130700763985045311
11497681 19 18202568354672988510
12633257 1 15482385439318821591
13631057 29 18410573964172584608
13782708 43 18059853918013386946
13914758 101 14562522965076518140
14068700 675 18410572894525702865
14508225 48 18260268546997020613
1454969 45 18411985793279991750
14856354 85 15626223537389717580
15183329 4 17240474806642877823
15301273 46 14620524406090005777
15475509 8 18334856079352686329
15537594 2 14835835120302236670
16992727 255 17168976791167670709
19438510 23 11746944204335309215
19784866 240 18272936051089277675
20775438 99 17689981750558645367
21033650 10 17313376795805110373
21344244 246 18045786950994375285
23559900 14 18260265295458818848
244849 19 17630014149845078153
255183 313 17979938011952477721
283562 15 18335422305342612753
2838139 119 12179848316153967115
3004659 81 18113894991975162219
3009799 131 17240201045306014024
4280585 95 18113619014535640816
4325135 7 18343022199319467502
4339292 15 18342738465127370710
437795 51 17060330860698747058
437815 12 18408318900457918183
445580 204 13551461549806965215
46194498 28 17823131406095822447
5081480 168 17458891756650878831
54076057 255 15068608385086345999
57035037 87 15502376777357909622
5969126 39 18408319973514485452
613672 6 18261122875768250939
6698420 124 8142085377055484990

> <PUBCHEM_SHAPE_MULTIPOLES>
516.98
20.56
3.23
1.4
16.53
1.84
0.06
-13.85
-5.35
-0.88
-0.97
-1.01
0.19
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1075.53

> <PUBCHEM_SHAPE_VOLUME>
295.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
