68758
  -OEChem-04182400553D

 28 29  0     1  0  0  0  0  0999 V2000
    4.7868    0.4564   -0.2671 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.2962   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.3800    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.9883   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.9359    0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620    0.3121    0.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8030    0.5719    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    1.2552   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.9395    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    0.4476   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.0585   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.1829    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.6908   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -1.1326    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    0.2276   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.2149    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -1.7871    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    0.4451    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.3019   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    1.0610   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    1.1344   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.0414    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.1636   -1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.4700    2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.5933   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.3074   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -1.6836    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -2.8305    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68758

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.66
15 0.44
16 -0.11
17 0.08
2 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
27 0.15
28 0.15
3 -0.65
4 -0.57
5 -0.57
6 0.2
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 3 4 14 anion
5 1 5 15 16 17 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00010C9600000002

> <PUBCHEM_MMFF94_ENERGY>
41.1537

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16988839458454718210
10465860 250 17989487415998282945
106641 1 15840981290745704659
11046707 91 18411418414524373403
11769659 78 18411135857157816905
11796584 16 18413108342611540719
11806522 49 18408887343468905856
12236239 1 18201725037907527068
124424 183 17989201538933392213
12633257 1 17345489252591115555
12670546 177 14707218763394378643
13167823 11 18408886243450862798
13288520 33 18409451388396245103
13583140 156 18130774694327069377
13675066 3 17703785899415822388
13760787 19 18411423916250996132
14252887 29 17346888836292698052
14911166 2 15285357348993214845
15196674 1 18409166597641861594
15209294 21 12895081708153459179
15375462 189 18131343133659586454
15848702 151 18040715891581800373
16945 1 16128382601044816973
17834072 33 18408890663426060116
18186145 218 14779555607494547692
19141452 34 18334013865634217261
193927 3 18338812168421487578
19784866 240 18409737227086206262
200 152 18410012135010429024
20281475 54 18335985289967138116
20374829 77 17967809410374490418
20645477 70 18261393317495730006
21250096 35 18343863311980481888
221490 88 18191311674242894874
22485316 2 18335420149506477860
22646028 28 18341613690074035058
22854114 59 13470683733196120608
23402539 116 16515399643144657860
23559900 14 18341324565523641968
26918003 58 18272083860267346296
2871803 45 17894908521093976026
3004659 81 18261110738818042802
3268164 11 16153700999135570830
33382 64 18336272331226908531
4072396 5 17203613649251693677
4214541 1 18408885109811884661
465052 167 18059299871801275791
4921388 177 16660655093360974523
4990 188 17022620887965974041
5104073 3 18413389834467272056
559249 180 18336261241615984139
633830 44 16515407369463983525
76465 3 17916295207981678287
83771 10 18334575741661276108

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
10.31
1.73
1
2.75
0.72
-0.05
4.26
0.27
-0.35
-0.07
-0.21
-0.29
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.771

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$