146152916
  -OEChem-06142410163D

 46 47  0     0  0  0  0  0  0999 V2000
   -0.8632   -2.2478   -1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.8772    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553   -1.2662    0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5246    1.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.3025    0.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -0.6354    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -1.1997   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    0.8187    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -1.4884    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676    1.6886   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -2.0573   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -2.8216   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    3.1145   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -1.7095   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649    0.2071    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    0.0878    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.4298   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    1.1911    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.5330   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    4.2809    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -1.2125    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.5775   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    2.4138   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.5112   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -2.1278   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.1059    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9261    1.0254    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -0.5695    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -2.2033    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    1.5236   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    1.4003   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.0970    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -3.4068    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -3.4893   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -1.1174   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -2.1483   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    1.1130    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    3.4916   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.7139    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -1.0664    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -1.8716   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    1.1792   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.6288   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.0559    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478    3.2726   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    5.3155    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  3  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 46  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152916

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.2
11 0.57
12 0.3
13 -0.2
14 0.28
15 0.08
16 -0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.18
21 0.14
22 0.14
23 -0.15
3 -0.21
32 0.37
37 0.15
38 0.15
4 -0.21
45 0.15
46 0.18
5 -0.73
6 0.23
7 0.09
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 5 donor
6 15 16 17 18 19 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61DD400000001

> <PUBCHEM_MMFF94_ENERGY>
45.1314

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18339931402913535998
11101153 10 18410852205418645007
12107183 9 18118674422866045130
12403259 118 18339067199590590099
12422481 6 18335415721437283304
12596602 18 17676484007891031395
12925494 130 18338231558243345513
12978246 48 18412828010038121497
13177829 73 18341047527664333602
13785724 45 18050283675160632426
14251764 38 18338516344491635125
14429114 114 18340202002585101976
14466204 15 18411418418724700648
14790565 3 18410013281951410796
15188451 53 16082219678831589499
15419008 145 18188758471384838808
17844677 252 18410581652064356571
20715895 44 18124310502590868145
21279426 13 18270407083707870886
21315763 129 18408885135555178307
21315764 268 18337386157796286157
21475661 188 18337391513715086191
23559900 14 17979918207694692823
245318 6 17534357909021791308
2838139 119 18413384332656486598
338550 245 18335424569144286116
4144715 1 18261684700524831739
437795 96 18043526119287064445
474 4 18411419557070726346
5104073 3 18042126462459326275
54446538 1 18409163333366386091
550186 72 18339359803254455701
7808743 9 18269272524672744643

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
15.91
4.35
0.89
2.91
2.88
0.09
9.26
-2.6
3.7
0.5
0.26
-0.36
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
907.363

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
