146152744
  -OEChem-06142410153D

 53 55  0     1  0  0  0  0  0999 V2000
    2.4104   -3.3199   -1.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.3808    0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.5793    0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -0.7489   -0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251   -0.8352    2.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.3061    2.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845    1.7729    0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    3.0107   -0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.7467    0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7374   -2.2077    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -2.9207    0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9453   -1.8654    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -0.4842   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    0.0940    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.6348    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982    0.6765    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.3482    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546   -0.0647   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.2160    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    0.6040   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -4.5150   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345    1.2502   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    1.8345   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    2.9078    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    1.9020   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4821    1.0874   -1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1761    0.9581   -2.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -0.0903    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.6469    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -2.2351    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -3.7923    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420   -1.9605    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -1.9743   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.5572   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.1087   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    1.0919    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    1.5253    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -1.6868   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -1.1859    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.7598   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -0.8212    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -0.4522   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -0.2976   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -4.3763   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -5.3325   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -4.7921   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    2.0231   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    1.6143    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    3.8370    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    1.4132   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784    1.4103    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7202    2.9406   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917    0.8432   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 24 49  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
 26 27  3  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152744

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
140
121
29
119
9
47
93
75
3
23
80
103
132
101
118
146
107
37
111
49
74
42
53
72
39
145
131
58
22
70
141
106
55
67
109
129
76
78
45
91
102
87
126
33
99
63
133
15
143
12
77
52
116
144
85
82
123
73
94
69
56
97
135
13
5
32
60
21
66
83
10
136
6
110
122
19
89
27
112
115
2
41
113
59
7
43
20
128
88
68
38
17
31
44
61
11
92
51
40
138
137
30
125
139
127
86
98
71
120
26
14
24
90
57
108
54
62
28
100
46
124
18
142
25
16
95
104
105
148
130
48
65
4
117
81
64
147
134
96
50
36
34
79
8
35
114
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
11 0.28
12 0.37
13 0.3
14 0.23
15 0.41
16 0.09
17 0.06
18 0.09
19 0.57
2 -0.57
20 -0.15
21 0.28
22 0.2
23 0.17
24 0.47
25 0.14
26 -0.2
27 -0.18
3 -0.84
38 0.37
4 -0.73
43 0.15
49 0.15
5 -0.21
53 0.18
6 -0.21
7 -0.62
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 4 donor
3 3 7 15 cation
3 7 8 24 cation
5 3 9 10 11 12 rings
6 7 8 15 20 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61D2800000001

> <PUBCHEM_MMFF94_ENERGY>
63.5742

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18337398244614881492
10411042 1 17906172855198255066
10835480 77 18260264136466150693
10912923 1 17489309634206446851
11135926 11 18342465854466584993
11475781 23 17240758438025403045
11823591 26 18343017839721842872
12144603 126 17917996067187654057
12373685 5 17750494291978740171
12730499 353 18337686277668796474
12788726 201 16988018097472443665
12838862 33 18341038714613813448
13631057 29 17986673890803829391
13878862 14 18336809936319827229
14790565 3 18198067078147664352
15328829 1 17631721773139196701
15350500 55 18040710385434090764
15475509 35 16298654007547383962
1577012 14 17489593338133923665
16079462 125 17749383759475145797
17844677 252 18269563736819850081
17913733 40 18269008612017391274
18335252 114 18342738520887747876
19319366 153 18202565077428233946
20157964 124 18411134714991869989
20567600 254 18335421300557882280
21033648 29 17385445410691793739
21033650 10 14979694173476852819
21049683 118 18124573509608698322
21049683 271 18191045421648893422
21150785 3 17846212281135124909
21315759 40 16988843839363571175
21716022 299 14115586808412854276
21859007 373 17313374575269562925
23081809 10 17561083567108016555
23522609 53 17345775013913403569
23559900 14 17749684986758543759
23845131 108 18335420227022248034
255183 451 17771068190111901638
3178227 256 18409173186918350554
335352 9 18412552029358310668
394071 54 18337403677099489361
397830 11 18114194068287131939
4073 2 18041003942707232011
4169191 19 18410016529210982913
4340502 62 18187937208975710394
4403749 210 18121780788391190066
44880568 143 18190730944206927061
504579 68 17775563148385774213
6025842 7 18341611486629517174

> <PUBCHEM_SHAPE_MULTIPOLES>
514.02
21.35
3.73
1.55
30.48
3.44
-0.01
-15.98
-6.19
-7.98
-1.19
4.76
0.15
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.61

> <PUBCHEM_SHAPE_VOLUME>
294.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
