439750
  -OEChem-06042102413D

 22 21  0     1  0  0  0  0  0999 V2000
    3.1510   -0.8964    0.5559 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    2.0052   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    2.5116    0.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -2.1888    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -0.5760   -0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    0.1837    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4669   -0.3825    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.1890   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.6712    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -1.6839   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -0.4550   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.0927    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.4505    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.1137    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -0.6833   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.8753   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.2884   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.0999   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    0.6304   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.9212   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598   -0.8133   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    2.9733   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439750

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.57
11 0.23
17 0.37
18 0.06
2 -0.65
22 0.5
3 -0.57
4 -0.57
5 -0.73
6 0.36
8 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B5C600000001

> <PUBCHEM_MMFF94_ENERGY>
14.703

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17984130470909660306
12932764 1 18338801109497547882
18534176 82 18200588082248170140
20645477 70 17618202349926370295
20711985 344 18340471284375810963
20871998 184 18202567250206743822
20871998 22 18196927988259313595
21061003 4 16845573127994877282
228727 97 18040996245830470610
23557571 272 18272078393122281312
23598294 1 18411417272137147090
2748010 2 18198881760302911352
58051976 100 18267593412215374054
81228 2 18339919329443631089

> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
5.14
2.37
1.03
6.7
0.82
-0.06
-2.7
-1.09
-2.5
0.12
0.1
0.15
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.419

> <PUBCHEM_SHAPE_VOLUME>
134

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
