146149752
  -OEChem-06142410133D

 46 48  0     1  0  0  0  0  0999 V2000
    5.8998   -1.4399   -1.5825 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338   -1.6751    0.1727 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.8694    1.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.4314   -0.1640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682    0.9739   -0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    1.2910   -1.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106    0.2056    0.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8756   -1.0586    0.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0489   -1.1168   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685    1.2138   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -1.3224    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    1.0266   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    1.8617    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.3077    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    1.8675    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.9601    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913    0.2856   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    0.7120    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.5392   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063   -1.1332   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -2.0780    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6258   -1.7041    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7423   -1.4019    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    0.6721    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -1.4060    1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    0.7839   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    1.9932   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.3238    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -1.3477   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    0.8020   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    2.0986    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    2.8190   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -0.7724    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.1220    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.8582    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    2.9127    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    1.4987   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    1.7622    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.1351    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -0.5087   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.1077   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -1.4753   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -1.2196   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -2.0703    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -3.1024   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7324   -1.1328    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149752

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.09
11 0.09
15 0.3
16 0.57
17 0.23
18 0.09
19 0.06
2 -0.23
20 0.09
21 0.2
22 -0.2
23 -0.18
24 0.1
25 0.1
3 -0.57
37 0.37
4 -0.73
46 0.18
5 -0.21
6 -0.21
7 -0.19
8 -0.19
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 23 hydrophobe
1 3 acceptor
1 4 donor
7 7 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B6117800000001

> <PUBCHEM_MMFF94_ENERGY>
35.8225

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12031784768863811290
10554248 39 12324504468113625624
10670039 82 14923935722211995101
11135609 99 18342174484302352046
11524674 6 17418375827083613615
117089 54 17700145296764704766
11796584 16 18342453729636758159
11991303 11 14273743992451565225
12166972 35 18260270775736783797
12236239 1 18059856151681172168
125118 31 9799700293738803119
12516196 113 18342454850692171096
12592606 108 18201437026291538679
12616971 3 16200149945667190265
13403585 85 10807939276051263667
13533116 47 18060416950151429544
1361 4 18194683906760783231
13668630 136 18411983538000285006
13673619 4 18407758153680677901
13685833 64 18411139151656150435
13782708 43 18334571356330725381
14123256 34 18341898484596365342
14211702 104 17846226505502021174
15183329 4 18187358797029311777
15188451 53 17560795482071291488
15419008 91 18266435699001051088
15510800 12 17987809506032158822
17134984 74 17822008722766609034
17844677 252 18334860541354630765
17857418 61 18343579625248847680
19784866 240 18272090474406582584
20028762 73 18272650109336621014
20398071 356 18272657839433436143
21033648 29 11459012909090850684
21150785 3 14923944570261453211
21267235 1 18342461430776896358
23522609 53 18124066565433853721
23559900 14 18270671073577937585
25122255 55 18272658951808743271
2767999 5 11963390743116208734
2916195 48 9367345942129512797
29717793 49 18343021060847568836
3004659 81 18333446539125023488
314173 85 15769776866539528881
3472631 163 12829499151234992458
4073 2 18040156244521241043
439807 62 18335703866793915683
465052 167 18273497875397335772
5104073 3 17561367291936006209
531348 171 18114737115177778997
5385378 56 9871749075632981148
559249 180 18413386528070265183
5718773 13 18337951170119980210
57483677 66 18411978078722467709
999808 66 18187372060542631843

> <PUBCHEM_SHAPE_MULTIPOLES>
437.97
22.04
2.14
1.06
10.09
0.26
-0.03
12.26
-1.98
-0.18
-0.05
0.32
-0.01
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.14

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
