60794198
  -OEChem-04182419013D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.0759   -2.5692    0.3744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -2.0668    0.5841 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -1.7476   -1.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -3.4246   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -0.2797   -0.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.5794    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.4732   -0.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3873    0.6895    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.7125    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.8374    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751   -1.5273    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -2.3376   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -0.5036    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049    0.3208   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.8836    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    3.0084   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -0.0399    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.6558   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    3.0316   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388    1.2853   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    2.1239   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.1229    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.2807    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.8907   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -0.1736    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.8338    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    1.9018   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    3.9022   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136   -0.6890    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    2.3195   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712    3.9435   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.6640   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    3.1517   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -2.2994   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60794198

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.29
10 -0.15
11 0.43
12 0.66
13 0.04
14 0.23
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.57
6 0.14
7 0.29
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 12 anion
5 2 5 11 13 14 rings
6 13 14 17 18 20 21 rings
6 8 9 10 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
039FA55600000001

> <PUBCHEM_MMFF94_ENERGY>
44.1953

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18191866932052469593
10871710 139 17691967480841339711
1100329 8 16391548144925183891
11370993 70 18337949099027657265
12173636 292 17907290306170105820
12403259 415 18115870707650513509
12422481 6 18191839333204698888
12617007 42 17986959540108547694
12633257 1 18114723993604076336
12769317 202 18341886415828083984
13402501 40 18408321094622262340
138480 1 18122341277027962394
14508225 48 17768828472289048582
15163728 17 18044393827207709044
15196674 1 18336262465301939928
15806764 133 18196397873542262835
17093844 170 18411980244071949472
17834072 32 18337107981180132288
21860390 5 18271523113621572980
21864079 5 18408597067940642923
23227448 37 18411133671515478607
23558518 356 18115026449501783275
23559900 14 18340484461214473955
3298306 158 18342461499259113444
4280585 95 18053669075609263710
474 4 18410568479451757777
5081480 168 17842313339176119094
5104073 3 18261398806743412603
5265222 85 17977678829295491932
5281201 14 18340488868072004607
59755656 215 18410858750611577316
633830 44 18339634526479176191
7808743 9 18120090834508527208
9709674 26 18409729569333733619
9981440 41 18193269913184681130

> <PUBCHEM_SHAPE_MULTIPOLES>
423.15
10.21
3.97
0.87
6.05
0.63
-0.08
-6.01
-0.38
-3.07
-0.47
-0.35
0.24
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.938

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$