146149749
  -OEChem-06142410133D

 50 52  0     1  0  0  0  0  0999 V2000
    3.4369   -2.6919    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    2.4761    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    1.2049   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    1.7000   -1.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    1.1737   -2.0597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -1.2275   -0.9321 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7859   -1.4092    0.2677 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4548    1.0162    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.3657    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.1637   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    1.8555   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -2.2326   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -3.3448   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    1.8025    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.8712    2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    1.5963   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    0.8914   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    1.4269   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    0.8092   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.5424   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465   -0.4727    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695   -1.8062    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -2.8945    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -1.5711   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.5087    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -0.8021    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -0.2348   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.4356   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.1558   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    2.8117    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    2.1147   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -1.8114   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.5653   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -3.9736   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -3.9798   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    2.8012    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    1.9281    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357    1.2837    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.8504    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.2694    3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.3965    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.1827   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.0619   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    1.2666    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    2.5163   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.1846   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -1.0363   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    0.1727    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -0.0165    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -3.8599    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  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 13  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 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  3  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149749

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.3
11 0.3
13 0.28
16 0.57
17 0.06
18 0.09
19 0.23
2 -0.57
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.66
4 -0.21
5 -0.21
50 0.18
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
3 8 14 15 hydrophobe
5 1 6 7 12 13 rings
7 3 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B6117500000001

> <PUBCHEM_MMFF94_ENERGY>
53.652

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17895766204250755722
10928967 22 17822871809419456019
10981352 41 18193289696569469995
11135609 12 18334303058577488225
11796584 16 17895465939045072105
11828532 37 16736650176594802411
12596602 18 16773803653490731323
12633257 1 15913322455925696187
12892183 10 18131081441408113289
13255334 9 18260836985997390579
13583140 156 18130211748958713693
1361 87 18193853543638130823
13911882 115 18410294726536283466
14251757 17 18334294232509567275
14790565 3 18054210305844717928
14863182 85 18339370759452127942
14910302 57 17968095288204395847
15163728 17 10300664261996753730
15342816 4 17095522928598819933
15510800 12 18187369887194598163
1768 124 18122640611370942019
20626108 58 17313100869113301621
20645477 70 18199732679281565661
20681651 13 17131254857936941549
21033650 10 16662338273585189972
21315759 227 18186517735285425879
21421861 104 17417260826996425296
21521721 280 18131070468262466232
21623969 137 18342175600233810403
21781051 124 18409454713613600866
21796203 349 17559135197743842270
221490 88 18409733919660669094
23559900 14 18262235500204949100
23572383 38 18335411349329621471
25222932 49 17822561819874928394
316301 35 18187646851801461890
3178227 256 18272369811180540496
4015057 19 17771316735632453517
44062 13 17822860767200650071
508706 21 18040711455661422039
5104073 3 18272093743319651113
5486654 36 17769949977868801378
6371380 46 17905893578817031941
6823239 73 18334862688315792666
9709674 26 18339635625490066357

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
11.6
3.37
1.99
14.09
2.46
0.28
3.77
4.9
-1.17
-0.1
0.72
0.34
4.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.79

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
