146152941
  -OEChem-06142410163D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.8710    1.6479    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.2387   -1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -0.1022   -0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.4713   -0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -1.7943    1.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -1.9730    0.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.5716    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6372    0.5270   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -0.0340    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.4858   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650    1.1950   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046    0.6359    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -0.5615   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9519   -1.8713   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794    0.5962    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.4935   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -0.8542    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.0248   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -0.6522    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.8210   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    0.5250    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    0.9420   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914    2.3146   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    3.4358   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.6225    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8421   -0.5091   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    1.0218   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    0.0674    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -1.1076    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -1.5432   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.1189    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.4054   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6645    1.0888   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    2.2701   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222    1.6785    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0520    0.1388    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -2.6709   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.2238    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.4426    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927    1.1428    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.1540    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -2.0657   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -0.4228   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -1.2725    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.3921    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    0.5906    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    1.2403    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807    0.8712   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    0.2534   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    4.4304    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  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 25  1  0  0  0  0
  8 11  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 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  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
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  3  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152941

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.3
13 0.36
16 0.57
17 0.23
18 0.09
19 0.06
2 -0.57
20 0.57
21 0.09
22 0.2
23 -0.2
24 -0.18
3 -0.66
4 -0.73
41 0.37
5 -0.21
50 0.18
6 -0.21
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 4 donor
5 3 10 13 14 16 rings
6 7 8 9 11 12 15 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>
08B61DED00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5413

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260551121215631887
10066227 49 10015592696330322828
10554248 39 18130214970220941038
10906281 52 17917439721786125639
11524674 6 17023190405663311979
12166972 35 15719686384957867271
12236239 1 17968094201071670079
125118 31 18338796719466536249
12516196 113 15357700773194408262
12596602 18 18113335310513238370
13288520 33 14779557764596674107
13533116 47 17894909578025371658
13668630 136 15647060317575615818
13685833 64 13551475864800859710
13782708 43 12901554541659239835
14251757 52 18272371992802354160
14251764 18 18202279217484767975
14341114 176 18261111859677692094
14347332 77 11241961581729989382
14347424 109 18260823766399153594
14849402 71 18340490074869021129
15048467 5 16200147652381241083
15183329 4 17775567541525511929
15419008 91 17095510795300450421
15475509 35 15864615169743529194
1577012 14 18412821412989389102
17093844 174 17240199929305633053
17980427 23 18340485663889337143
20281389 69 18335700520381168533
21130935 74 17894632517879474283
21150785 3 11959718366401671827
21344244 78 16443349784469411980
22224240 67 17821446867713284755
23081809 10 18060127752464726990
23198884 109 13758353358887145579
23559900 14 16916488325504764275
34797466 226 18201726133013041494
397830 11 17967823798335694875
406291 66 7997430312477608576
4073 2 18041561455269239610
4169191 19 18343303677990382381
445580 37 16272217370842749273
5104073 3 18340767143208831651
54076057 255 17846500374772613712
5758199 1 17274823528615195735
59682541 52 11815898977245162912
59755656 215 14405191655529447516
6438161 24 10591770853361317500
7226269 152 18411418385081932355

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
24.12
2.32
1.26
5.69
1.18
0.24
14.71
5.09
5.62
-0.08
-0.91
-0.26
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.122

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
