66899531
  -OEChem-04162415483D

 51 52  0     0  0  0  0  0  0999 V2000
    4.8584   -0.1263    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.4243    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -0.9720    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -1.4442   -1.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0955   -2.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899   -2.7954    1.2287 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.0333   -1.8713   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    1.2581    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231   -1.8667    0.4176 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4185   -1.3801    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365   -1.2633    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -1.6627    2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.4643   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.5465    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.0266    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.8221   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    2.5660    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.3038   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.1174   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    2.1371    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    2.8615    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.2486   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.3629    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    0.3190    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    1.3367   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161   -0.7772    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -0.7509    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    0.2667   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -2.5771   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -2.1915    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.0138   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.4530    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -2.4531    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.0088    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -0.7682    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -3.3631   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -2.1234   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -2.8018    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    3.1358    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    0.5638   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    2.6597    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    3.1329   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.8864   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    3.6559    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.3248    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519    2.1472   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -1.5442    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233    0.2798   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -3.4556   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622   -2.7421   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -2.4280   -3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
66899531

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
129
30
91
137
16
59
114
27
120
58
48
82
108
116
126
128
75
92
12
96
95
123
76
101
43
39
122
18
46
136
113
9
135
97
45
3
111
144
4
73
132
34
7
89
78
52
142
8
72
31
57
22
112
125
50
130
35
28
53
54
106
38
139
10
71
87
105
65
68
77
67
63
70
79
26
62
47
25
90
98
83
6
32
64
51
118
49
94
13
29
15
84
19
143
80
74
66
93
5
40
60
133
24
103
119
61
115
42
81
11
121
99
131
109
138
20
41
88
107
102
117
14
85
104
69
110
55
56
23
140
44
2
100
127
124
86
33
134
141
36
17
37
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.28
14 0.12
15 0.78
16 0.09
17 -0.15
18 0.3
19 -0.15
2 -0.17
20 0.08
21 -0.15
22 0.63
23 0.08
24 -0.15
25 -0.15
26 0.13
27 -0.15
28 -0.15
29 0.28
3 -0.57
39 0.15
4 -0.43
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.48
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
4 10 11 12 13 hydrophobe
6 14 16 17 19 20 21 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03FCCE4B00000001

> <PUBCHEM_MMFF94_ENERGY>
123.1386

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 11026078994088897862
11135609 99 18334856147486931834
11578080 2 8285040542474884534
117089 54 18053951654350930014
11796584 16 18187640237514493217
11828532 37 17897735490692523459
11963148 33 18048031062748366819
12166972 35 17821731654235919677
12422481 6 17417806197843642782
12633257 1 17203046391314173065
12839892 36 18130500847333147742
14068700 675 18040991809292797304
14178342 30 17843979056337849465
14955137 171 18130503016940751264
15183329 4 12612751302711682375
19438510 23 13971954430823223530
1979834 28 17203337705865670197
20028762 73 18411417298034129274
20626108 58 18186523211147383741
21033650 10 16443336526074751717
21304304 249 18412262848050202135
21637258 2 17530956952627939040
23559900 14 18260541247339883537
25122255 55 18334581235151398579
2838139 119 9511165344608247858
3004659 81 17894625954826287825
3009799 131 12901555624529068662
439807 62 18187367666775042771
465052 167 18341896311627789124
5104073 3 18273498974730194081
5718773 13 18338512049740857259
9896288 288 17768240220846134912

> <PUBCHEM_SHAPE_MULTIPOLES>
545.76
15.59
3.26
1.6
6.08
0.12
0.49
-12.63
-5.19
0.6
-0.28
-1.01
-0.85
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.065

> <PUBCHEM_SHAPE_VOLUME>
305.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$