146149807
  -OEChem-06142410133D

 44 46  0     1  0  0  0  0  0999 V2000
    0.5220   -1.0274    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.3308    0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    1.1775   -0.9556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    2.0752   -0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    2.9536    0.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.2271   -0.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3941    0.7187    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -2.6852   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -3.1915   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    0.1006    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.3390   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -2.3594   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144   -0.8738   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    0.2679   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.3065    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070   -1.1881    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.0562   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -0.0055    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.9497    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    1.9074   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.3767   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    0.5246   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242    2.2468    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2654    0.1793   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -0.8343   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -2.7605   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -3.3378   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -4.2420   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -3.1525    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    0.7321    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    0.0653    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -2.6048   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -2.6328    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -0.8211   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    0.4797   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -1.9736    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -1.7187    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.4582   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.4873   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -0.4212    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820    2.0388    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.7202    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    2.9826   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2217   -0.1272   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 23  3  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  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 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  3  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149807

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.09
11 -0.14
12 0.14
13 -0.14
14 0.09
15 0.3
16 0.57
17 -0.15
18 -0.15
19 0.2
2 -0.73
20 -0.15
21 0.07
22 -0.2
23 0.48
24 -0.18
3 -0.21
38 0.37
39 0.15
4 -0.21
40 0.15
43 0.15
44 0.18
5 -0.56
6 0.2
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 24 hydrophobe
1 5 acceptor
6 11 13 17 18 20 21 rings
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B611AF00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3175

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749388208761032140
10411042 1 17907580230002693774
10595046 47 18272651225906103209
12166972 35 17987235521632377514
12236239 1 17845937338761226353
12403259 415 17968375637556919981
12633257 1 16515963791647071180
12730499 353 18411707577624633683
12769317 202 18130507539504365240
12838862 33 18263909072851450661
12892183 10 17822292444206108186
13402501 40 18333449850276309533
14461889 52 18187369878445999195
14790565 3 17974577094245855348
15188451 53 15502945271560215643
15238133 3 14273736209970778695
17980427 23 17605275279715979980
18335252 98 18338802312415808539
20157964 124 18411420600657458795
20554085 129 17845641656106411480
21033648 144 18335415772908410575
21033648 29 17822018609263871864
21033650 10 14979413788841599634
21315764 268 18187359874765357964
21521721 280 18412832365883974819
21859007 373 17168973492526811453
221357 26 18336830775606414877
23522609 53 17489043573972824729
23559900 14 17822872886886521222
23845131 108 18336827606095240930
24771293 8 18260831510347079477
335352 9 18412270515542427558
34797466 226 17988931046066387837
351380 180 18261676987052925463
4073 2 18334298699586999155
4325135 7 18272086081182215399
46194498 28 18200032824576168055
495365 180 18343015589095988154
5104073 3 18260838076676309571
6327066 14 18267304412313555292

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
16.95
3.01
0.98
27.79
0.64
0.2
-10.67
-1.23
-5.78
-0.18
0.39
0.21
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.08

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
