146153047
  -OEChem-06142410173D

 43 46  0     0  0  0  0  0  0999 V2000
   -1.4833   -1.2432   -0.8529 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    2.5249   -0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -0.2876   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    0.6651   -1.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -0.1153    2.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -0.6601    1.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    2.2104   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -2.7657   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    2.4339    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    2.7744    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -3.6037    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -2.9433    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    0.7718   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -1.3989   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    0.4510   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.1196    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    1.4540    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    1.3152   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.6212   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.3602   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6345   -0.1055    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -0.8607   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -1.4752   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    2.8956   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -3.2917   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025    1.5819    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    3.2535    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    3.8223    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    2.1428    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -3.2133    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -4.6784    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -3.5736   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689   -2.1190    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.0247    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    2.0399   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.5456   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -1.6934    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    0.8212   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    2.3679   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.3435   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -0.1833    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    0.9571    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541   -2.0205   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  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 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  3  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153047

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.2
11 -0.2
12 -0.2
13 0.14
14 0.29
15 -0.05
16 0.23
17 0.09
18 0.71
19 0.09
2 -0.57
20 0.3
21 0.2
22 -0.2
23 -0.18
24 0.1
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.57
30 0.1
31 0.1
32 0.1
33 0.1
4 -0.73
40 0.37
43 0.18
5 -0.21
6 -0.21
7 -0.01
8 -0.01
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 donor
5 1 3 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B61E5700000001

> <PUBCHEM_MMFF94_ENERGY>
26.9523

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18201711851993840896
11089746 13 10807640191782466510
11545043 162 18131627894149167626
11552529 35 18343010116874947723
117089 54 18045229485678261922
12553582 1 17458057141025545408
12596599 1 18187916279399525747
12760667 363 18338230587659650199
12788726 201 18194415600448603503
12824470 246 18115578383269823745
13009979 54 18336270140730381197
13540713 5 18190480413778591221
13583140 156 17275378802723249661
13782708 43 17917989503897715326
14178342 30 18341057350112114949
14420673 8 18270121202195272486
14844126 61 18343300396946357699
14856354 85 18341898450806352652
14931854 50 17386272298664652499
15042514 8 18410858780945308557
15537594 2 17822009749236898800
16120349 21 18408892841359419163
17492 89 18265897054292879367
17780758 139 18413387626896383009
21033648 29 17203029829656393250
21267235 1 18261394485331500999
21315759 148 18273208716987837666
21795232 338 18412554227315917120
22950370 63 18334854983908951734
23503958 8 18412260648968333171
23522609 53 18043556970416810276
23559900 14 18341884217053053288
25147074 1 18115039596343649821
3004659 81 17822843312179389007
312423 11 18261678193633092725
4073 2 18342739590302812922
4169191 19 13326272815986077474
5104073 3 18341603837656675888
5265222 85 17988363789004645350
5486654 36 18187935010005085217
57527293 21 17058648693237668741
57724786 102 14835554903624363330
6009941 240 17988082176166916104
7970288 3 18265892656105021990

> <PUBCHEM_SHAPE_MULTIPOLES>
451.39
15.18
3.64
1.23
27.19
1.23
-0.29
8.73
-1.45
-7.78
-0.63
0.24
-0.22
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.048

> <PUBCHEM_SHAPE_VOLUME>
263.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
