3354813
  -OEChem-04252410293D

 34 34  0     0  0  0  0  0  0999 V2000
   -4.6662   -0.3397   -0.1516 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.6214   -0.1233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    2.6996    0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.1395   -0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    1.9891   -0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.1302   -0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -2.1133    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.5993    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -2.5844   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -2.5124    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.5212   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.6015    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.7956    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.4409   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.5720    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    1.0056   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -2.8947   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -2.6061    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.2664    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -0.3450   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -3.6775   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.2829   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -2.1894   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -2.1279    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -2.1434    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -3.6035    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.3879   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    2.9793   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -1.3245    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    0.2603   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    2.0101   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -3.1781   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -3.4694   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2655   -3.1971    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3354813

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.5
12 -0.09
13 -0.15
14 -0.14
15 0.72
16 -0.11
17 0.18
2 -0.38
27 0.37
28 0.37
29 0.15
3 -0.57
30 0.37
31 0.15
4 -0.73
5 -0.43
6 -0.43
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
3 7 9 10 hydrophobe
5 1 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
003330BD00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5033

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.091

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341335569023827006
117890 22 18341337703712341382
12553582 1 17975979769796096978
12555020 224 18337660920339883247
12596599 1 18199760145645298818
13533116 47 18343862238829566409
13911882 115 17989208097675819478
14251705 54 18411983584939229886
15003188 105 18189328138214079578
15099037 8 18412264999702086960
15196674 1 18338234976445839223
15352361 1 18338797806288174638
15536298 74 18411135848483440952
17492 89 18411420617816963103
20281475 54 18412546548046623929
20291156 8 18409446947141734602
20442098 301 18271801290021429126
20645477 70 18410291423563878076
21054139 6 18193558007038187052
21634736 98 18335703814969445546
221490 88 18408611378777175314
23184049 29 18339081488708926164
23559900 14 18412537721730789488
314173 41 18336833000415291830
33824 294 18337107968801483072
4283 87 18336256911972834955
474229 33 18121779697675764016
5309563 4 17328591025729873403
556388 4 18336822104025707339
6823239 73 18058742290873583254
7364860 26 18412544314958983568
9709674 26 18411703157849968055

> <PUBCHEM_SHAPE_MULTIPOLES>
336.74
9.44
3.81
0.83
2.85
0.78
0.04
3.13
-0.31
-2.56
0.12
-0.48
0.44
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.646

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$