2159
  -OEChem-04182406373D

 52 53  0     1  0  0  0  0  0999 V2000
   -3.9148   -1.5454    0.2370 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    1.5794   -1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    3.2063   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.7035   -0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -1.4914    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -0.8800   -0.1001 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152   -0.5629   -0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    1.3217    0.8980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -0.4786    0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2310   -1.1967    1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.4035    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -0.8039    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -0.8798   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -0.0432   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0344   -0.4394   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    0.6609   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    0.8439   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.1226    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.2739   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    2.1058   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.1427    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    2.2569    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.3462   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0675   -2.5032   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    3.5568    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.6053    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5992    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -2.1716    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.4754    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.9244    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -1.3765    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    0.2334    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.9588   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.3702   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0814   -0.1588   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307    1.0201   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.2519   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.1858   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   -1.5116   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    0.0955   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -1.2528   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    3.2464    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340   -1.2828   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -0.4128   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6376   -2.5835   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -3.4531   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7769   -2.3677   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129    0.5312    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    2.2496    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.7311    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    4.4186    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    3.8342    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 21  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2159

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.2
12 0.27
13 0.3
14 0.27
16 0.54
17 0.09
18 -0.01
19 -0.15
2 -0.57
20 0.08
21 0.1
22 -0.15
23 0.11
25 0.28
3 -0.36
37 0.37
4 -0.65
41 0.15
42 0.15
48 0.4
49 0.4
5 -0.65
6 -0.81
7 -0.73
8 -0.9
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
1 8 cation
1 8 donor
5 6 9 10 11 12 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000086F00000003

> <PUBCHEM_MMFF94_ENERGY>
62.3896

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18054781794319367250
10366900 7 17916290659152297648
10447042 23 17385437718242141514
11045977 3 17917706890179216344
11056379 131 18267310841689453164
11265709 11 18411136969955169431
11370993 144 16916234247306698443
12236239 1 17749677289881639832
12516196 113 18341327872452995031
12553582 1 18268729332164737247
12596602 18 18113904836652127660
12788726 201 18334296452939191322
13540713 5 18127146362692193417
13583140 156 15267063606121784199
13782708 43 17560805377686946566
14068700 675 18270952553450423695
14081887 123 18269549438541308528
14251764 30 17989209231319981198
14341114 328 18260834739945512848
14787075 74 18259990387998182736
15021287 119 13470688118827390930
15183329 4 14779531371258028639
15537594 2 17968105183387091498
15927050 60 17550106304809268324
17857418 61 18259981578387346863
18222031 100 18341044202827091454
19377110 9 17967246478323683672
20511986 3 17603861148775458052
21033648 29 16988270998058236994
21424621 283 17343230619790743105
21756936 100 12463276042726739950
21796203 349 17977423655959341843
2297311 6 18272661112725718084
2303208 19 17274827935198809926
23366157 5 18117565252152686781
23557571 272 18059584529269605484
23559900 14 18412259566552749953
23622692 118 18271525403271762021
25147074 1 18338251448078417037
3004659 81 18260544575970699615
335352 9 18411138031461191637
339767 52 18041268924471832267
4015057 19 15358278047164546380
5104073 3 18411705404207899057
57724786 102 14979948208165556538
633830 44 14045731617901244396

> <PUBCHEM_SHAPE_MULTIPOLES>
479.92
14.95
3.12
1.49
11.09
2.3
0.37
-10.96
-1.03
-3.82
0.41
1.57
-0.45
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.92

> <PUBCHEM_SHAPE_VOLUME>
280.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$