63844213
  -OEChem-12272223463D

 35 35  0     1  0  0  0  0  0999 V2000
    4.1101   -0.5746   -1.6467 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    1.7027   -1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.2251    1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.8455    1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -2.0754   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    0.4080    0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.5173    1.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -0.5162    0.7463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1298    0.0178    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    0.6903   -1.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2821    1.2631   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    0.5164    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.6221    0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4892   -1.8700    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    1.0702    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    0.0620   -1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.7633   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -0.5411    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -0.7558   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    0.7603    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -0.0408   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    1.2359   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    2.2935   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.2065   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    1.9033   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.5974    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.2810   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.5547   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -0.7804   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    2.9610    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    3.2723    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.7404    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.2561    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -2.4693   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -2.3285   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63844213

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.28
11 0.3
12 0.57
13 0.33
14 0.66
16 0.23
17 0.23
2 -0.68
27 0.4
3 -0.57
30 0.36
31 0.36
32 0.5
4 -0.65
5 -0.57
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 4 5 14 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03CE2F7500000001

> <PUBCHEM_MMFF94_ENERGY>
34.4757

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18337406971323236750
12186901 62 17822016397735477165
12202030 40 17986956438740986098
12363563 72 17703516493597744948
12553582 1 17987256460077376182
12788726 201 17628372484569192288
15422964 175 17471020640551584707
15775835 57 13407082547696394406
16945 1 18334858315949291025
17834072 14 14476668664035215696
18186145 218 18341599409434798717
20645476 183 17603865563948869867
20645477 70 17846784044018377396
21069387 34 17132109152021684380
22218785 32 18262510403976590517
22802520 49 18266741461805797810
23526113 38 18129934688822969393
23557571 272 18190457353808833104
23559900 14 18411138018523366388
25 1 18268711602397171525
2748010 2 18196366137754021593
57210444 14 18263083219390691333
598444 67 18409176527643179871
6049 1 18267591388599799889
621550 34 17693655231058081041
633830 44 18198882800387026717
81228 2 17972870643149753787
9925002 15 15386952592741135196

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
6.56
2.47
1.6
5.01
0.78
-0.01
1.58
3.22
-0.31
-0.66
0.06
-0.41
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.799

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$