66377230
  -OEChem-04262406253D

 38 39  0     0  0  0  0  0  0999 V2000
    4.9538   -0.7550   -1.4008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    2.3063   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.1227   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -2.4885    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.3631    1.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    0.4595    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.9054    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -0.4544    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -0.6660    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.8395    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -1.5503    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.0376    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530   -0.0583   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -1.3522   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.3149    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877   -0.8502   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.6235   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -1.6597   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    1.8977   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.3702    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863   -1.0498   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.0178    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542   -1.6970    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.6514    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -2.5636    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    0.5882    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -2.2494   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -2.7048   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.1184   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    2.7142   -0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    3.3347    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.4022    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    4.3063    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -0.7200   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -1.6754   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -1.6068   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    2.8085    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    1.2148   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66377230

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
84
77
99
32
100
82
92
90
1
97
44
14
41
106
75
81
80
3
67
45
70
35
62
13
39
71
21
73
110
91
47
51
36
20
109
6
85
69
107
65
86
89
23
76
72
17
74
64
66
79
9
93
49
34
33
26
103
8
12
102
43
46
95
98
50
31
55
101
38
108
30
63
111
40
29
18
37
88
104
22
24
11
27
60
83
19
15
56
4
52
96
48
54
7
53
10
105
16
87
28
57
58
94
68
5
59
78
42
25
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.72
16 0.14
17 0.2
18 -0.11
19 0.45
2 -0.36
20 0.28
21 0.28
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
3 -0.36
37 0.36
38 0.36
4 -0.57
5 -0.73
6 -0.57
7 -0.99
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
5 1 6 16 17 18 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03F4D60E00000002

> <PUBCHEM_MMFF94_ENERGY>
52.835

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 11386363691069768313
10498660 4 18186804685912720798
10928967 22 12607129457015348452
11036077 4 8142087555105349245
11089746 13 18260550000983736458
11543360 7 18343866597588511970
12596602 18 12324249377447892772
12670546 177 18131915957289439558
13103583 49 8070033280749658340
13675066 3 11242250796780852418
14187579 7 18342741784351295048
14251732 14 15410901798908826692
14251758 9 14273727444116516170
14251764 30 13901916630353296188
14251764 38 18261682570711572132
14790565 3 17765441941894707777
14848178 96 17676498245918464668
15463212 79 18113896091334692979
15475509 84 12324504447282744366
15537594 2 12391521871048924444
16994733 274 16226595279738699829
17780758 139 8430320104219946846
1813 80 13973965406828698738
193927 3 13973964320033258039
20693207 138 17059759101208322763
20871999 31 18272649026645477571
21033648 29 15430034322901797126
21403212 168 8574170344891375639
21713013 43 17561074787825708511
221357 26 18272369771734439497
22393880 68 18343025445861348550
22907989 373 18058718101681120861
22950370 63 10159704599304122138
235170 7 17560530529443612796
23559900 14 18267295611662016561
2838139 119 18260266317850464876
3117164 225 8286200556605034215
312425 83 18200039408681599558
341906 21 17313110799736949474
3472631 163 18194122911217883517
351380 3 13398636056274544260
3737641 26 11239183107858129756
4028521 119 17967534562384793295
474 4 17385734585885463654
58807428 26 9150896135326737317
59027123 10 18269280075367201482
633830 44 17606970482060013547
67856867 119 18262510404145811354
7970288 3 14979950380912586983
9981440 41 18113621213722570522

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
13.38
2.65
1.43
7.97
1.91
0.04
3.85
-7.24
-0.49
0.05
-0.79
-0.45
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.021

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$