146153067
  -OEChem-06142410183D

 45 47  0     0  0  0  0  0  0999 V2000
    0.0263   -1.0559   -1.5710 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.4118   -2.8223 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -1.3025   -2.0548 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    2.0414   -1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -1.9502    0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363   -1.9279   -0.4735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -1.3030    0.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    1.5465    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.9483    1.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -0.6028   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.5020   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478   -0.5126    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    1.7678   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -0.9674    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    1.6996   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    1.4156   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.4327   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.2021    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683   -0.9088    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.9936    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    2.1392    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -0.3681   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.7857   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    0.7640    1.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -0.9939    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.2180    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688   -0.8616    2.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294   -2.1063    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.1655   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    0.7421   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -1.1287    1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.5132    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    2.1473    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    2.5485   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1724   -1.9926   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174   -0.3404   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640    1.2458    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    2.9268    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.4595   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    1.3593    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -0.3207    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0675   -0.8197    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090   -2.9092    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484   -1.2033    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -2.4229    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  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 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 27  3  0  0  0  0
 20 24  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153067

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.54
16 0.09
17 -0.14
19 -0.2
2 -0.34
20 0.31
21 0.16
22 1.16
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 -0.18
28 0.28
3 -0.34
37 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.18
5 -0.36
6 -0.21
7 -0.21
8 -0.73
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 27 hydrophobe
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 acceptor
6 18 20 23 24 25 26 rings
6 9 16 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61E6B00000001

> <PUBCHEM_MMFF94_ENERGY>
79.4064

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18202289083372845598
10693767 8 14779533561844149440
11045977 3 18270667689333196276
11115154 58 15140957336514712703
11135609 12 18260833683109173517
11607047 74 17388273496021495669
11796584 16 18115581518332069326
12035758 1 17774713191585328470
12124843 1 11963379744248939483
12166972 35 17095244739498801535
12236239 1 16805040696693288437
12422481 6 17917705833506595503
12633257 1 17989486350709171831
13140716 1 17416657268970920532
13583140 156 18197193903028245580
13668630 136 16805042917481732115
13673619 4 18408602539824098968
13685833 64 17967533484585340123
14068700 675 17022899034348552324
14294032 229 17024860461026556053
14341114 176 18343297085046401440
14341114 328 16056880273273977577
14767858 380 13623532321073471582
14790565 3 17407378696361138240
14931854 50 12468630608361386403
15183329 4 14707196718150012111
15219462 58 17754979126371780304
15238133 3 13758062039971948178
15324884 4 18051091935959638804
15475509 35 18335411332361087322
16728300 4 18120643648329197482
17134984 74 14779551222517548809
17492 54 13406797705412784184
1813 80 17022894645155349644
18335252 98 18334012784035805226
19784866 240 17240484710869020101
1979834 28 17845951701047565967
200 152 14707486924483979772
20465049 17 15502380058153871283
21267235 1 18041001730540591787
21304304 249 18410571799282733751
21792934 111 18341620296530094241
21859007 373 18340768127648047877
23559900 14 18262224561171542532
2838139 119 10303514123037167298
3004659 81 16588024636880199089
3178227 256 17847058874976034682
392239 28 17846771897502717566
4340502 62 16558757844988567527
46194498 28 13262394501199099483
465052 167 18413387631586885216
57527293 21 18129937996058446956
58260988 521 18271526403968006894
70251023 43 16298104285096312140
9849439 229 12318642925114878283

> <PUBCHEM_SHAPE_MULTIPOLES>
522.74
17.23
2.18
2
21.15
0.32
0.3
-15.11
-8.98
-0.45
0.02
-0.87
0.34
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.044

> <PUBCHEM_SHAPE_VOLUME>
289.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
