68549833
  -OEChem-04252403383D

 37 37  0     0  0  0  0  0  0999 V2000
   -2.1174    1.3573    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -0.7427    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    1.8113    1.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -1.8452    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -2.2313   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    0.3238    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    0.4067   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.6891   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    1.1572   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.7503   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.3826    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.5860    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    0.5249   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.3216   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    0.5263   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -0.5694   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -0.7791   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616   -1.6642    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -1.6271    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    0.0677    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    1.3118    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -0.5947   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    0.7254   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -1.6819   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401   -0.4013   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.0777    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.2010   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.1667   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    1.3363   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -0.8392    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -1.7084   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    0.0408   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6986   -1.3628   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422   -2.6744    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228   -1.6661    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2224    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -2.5400    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68549833

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
75
53
127
101
114
118
100
129
123
63
74
96
109
60
107
42
56
12
9
38
125
52
2
128
120
69
103
30
87
72
111
116
106
57
19
59
115
92
35
79
121
117
102
77
47
21
119
49
124
105
108
33
95
97
112
86
113
126
43
51
67
36
32
40
122
76
15
99
73
131
34
5
90
17
110
78
37
20
88
81
66
70
83
54
46
65
71
68
3
61
28
13
31
91
11
130
39
80
14
29
85
93
55
94
44
24
62
8
22
84
10
41
16
50
26
132
27
82
18
6
104
7
45
23
64
4
58
25
48
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.03
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.18
16 -0.12
17 0.14
18 0.28
19 0.71
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
36 0.45
37 0.5
4 -0.65
5 -0.57
7 0.28
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0415FCC900000001

> <PUBCHEM_MMFF94_ENERGY>
57.74

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17418371424224714994
11796584 16 18336264523028780391
12553582 1 18058717036127850292
12596602 18 17561367283588339651
12633257 1 17560799965958983743
12644460 14 17703504493406827032
13533116 47 18270963557067017433
13675066 3 15339121212865740093
13955234 65 18196934585424669153
14252887 29 17346604028315929252
14576447 43 18186804647648294846
15183329 4 16298374765911481343
15375462 189 18200584818299787630
15475509 35 18410001126856606994
17134984 74 17385444349344749187
17857418 61 18410292515266559143
20028762 73 17489582411700778439
20369508 70 18343018908456952305
20645477 70 18260551116846824726
21267235 1 18130514059063883582
21637258 2 18113331998850554172
22289505 5 10737278056768394703
23402655 69 13118274898186864269
23503953 91 16272205323517571029
23559900 14 18115030834652712893
2838139 119 9943520778824142451
29717793 49 17313103077575727221
3060560 45 15647054880167786528
33382 64 18261114058558497003
3472631 163 10592042454033803313
351380 3 18341896290279572951
4340502 62 18339356474533637816
46194498 28 16660648496259572519
465052 167 18202850954239605391
4990 188 16009036063809582156
5104073 3 17917713500714400449
59682541 35 18272079527283629274
76465 3 18188206503018896313
8863177 126 18268151027793000763

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
14.1
1.96
1.19
26.39
0.52
0.09
10.12
1
-0.82
0.65
-0.89
-0.16
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.029

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$