146149810
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
    2.6430   -3.8420   -1.6693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -1.3030    2.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -0.5960   -1.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    0.4938   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.7949    0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.7215    1.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.6606   -0.4881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330    0.0837   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -0.4405    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    0.7631   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -1.8117    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    2.2097   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -1.5384    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.5325    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.8540   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.3917    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -0.4225   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -2.6987   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.5930   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.7941    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -2.7291   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    1.7641    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    3.3842   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    3.0148    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    2.9504    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953    0.2691    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -0.5164    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    0.7632   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.2314   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -2.5422    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -2.1632    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868    2.2425    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    2.7805   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.9882   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -3.5888   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -1.6311   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    3.8620    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    3.2737    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    2.8514    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    3.2453    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    3.7938   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    2.7269   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    3.8526   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 23  3  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149810

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
120
86
111
29
23
110
56
150
122
12
121
8
57
113
115
16
108
31
109
78
157
156
7
68
17
144
77
63
32
155
141
40
125
99
71
21
11
76
105
117
53
95
24
1
13
83
5
22
85
64
9
149
70
55
39
59
67
37
118
97
116
51
18
81
137
49
74
133
152
44
145
26
34
103
101
88
14
98
52
6
60
142
129
58
48
28
151
139
30
146
102
43
104
148
46
54
94
25
50
154
10
128
131
15
27
19
61
73
65
84
93
123
119
79
112
35
45
42
127
147
114
96
38
36
134
33
126
91
41
124
69
92
138
135
4
153
3
87
106
80
47
90
66
20
89
132
72
62
136
143
107
100
82
75
130
140

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.09
11 0.3
12 0.2
13 0.54
14 0.09
15 -0.2
16 0.31
17 0.31
18 -0.15
19 -0.15
2 -0.57
20 0.17
21 0.19
22 0.17
23 -0.18
24 0.14
25 0.14
3 -0.21
34 0.37
35 0.15
36 0.15
4 -0.21
43 0.18
5 -0.73
6 -0.62
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 5 donor
1 6 acceptor
1 7 acceptor
6 14 16 17 18 19 21 rings
6 6 7 16 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B611B200000002

> <PUBCHEM_MMFF94_ENERGY>
52.906

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.563

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410576188691298397
10498660 4 18113894975143478435
108634 29 18186803590690857099
10871710 139 15886035192627582788
11112241 14 17913476120219014153
11513181 2 17907307898335337852
11640471 11 9690960135908415929
12035759 4 16318094162604249654
12730499 353 18341899653207550971
13402501 40 18335136539715029081
13544592 271 18189334739788757803
1361 2 18268418200649870631
13726171 33 17388000774088355389
13911987 19 18200051650008397020
14114211 80 17836679626216022388
14251757 17 18193561064754227506
14508225 48 17910974452214151966
14659021 117 16685420141189232078
15081414 286 18335146401513952221
15210252 30 17530971241689065661
15324884 4 18049453839621318938
15635459 17 18409441492918397101
17093844 170 18333728030923361956
17357779 13 18337685126015966179
19311894 1 17259623643206286727
19930381 70 18343295981487511749
20905425 154 18116976819814731417
21141583 151 18049725118102997525
21304303 282 16622881504643485362
21618674 68 18409724050179270309
221357 26 18267868268320161135
22182313 1 18261124010209114987
23114952 82 18341616996755890794
23536364 44 17762919666261771238
23559900 14 18333733541719356348
238 59 18341604932176847726
3524813 1 18339921627130191969
46194498 28 18342737365240878279
495365 180 18201711911975482090
5283173 99 17901396589286878582
53917941 68 17485640778552488178
5969126 39 17624712163401198342
6287921 2 18051990404393709915
70251023 43 18197205959186496959
9709674 26 18337954489475215087
9925002 15 16468112207418003159

> <PUBCHEM_SHAPE_MULTIPOLES>
476.44
7.83
4.44
1.62
6.43
0.64
-0.33
1.25
1.59
-3.21
1.3
0.07
-0.07
2.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.75

> <PUBCHEM_SHAPE_VOLUME>
266.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
