146152620
  -OEChem-06142410153D

 45 46  0     0  0  0  0  0  0999 V2000
    2.4868   -1.1112    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.4085    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    1.0340    0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.3699    1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    1.3086    0.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.1895   -0.6223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.3623   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    1.0172    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -1.1086   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.3445    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    1.7930   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -0.2655   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624   -1.0805    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    0.5943   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -1.8063   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.8090   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.7403   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797    0.5166    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -1.5481   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    0.8011   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    1.0325   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -0.2485   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.9115    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    1.6040   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -2.0574   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.3805    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    2.0309   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    2.7448    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -0.8207   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -0.1312   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -1.1177    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -1.6234    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.1215   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    1.5847   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -1.8107   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -2.8482   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    2.7562    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.0319   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899    1.2661    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.9317   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    0.3173   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    1.2311    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0092   -0.4776    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.4563   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7571    1.2378   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  3  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152620

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.23
11 0.27
12 0.27
13 0.09
14 0.09
15 0.3
16 0.27
17 0.34
18 0.2
19 0.57
2 -0.57
20 -0.2
21 -0.18
3 -0.81
4 -0.21
44 0.37
45 0.18
5 -0.21
6 -0.73
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 cation
1 6 donor
6 3 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
08B61CAC00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1168

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676206887905708988
10753850 27 10592046843063021054
11186622 174 18337107861274599214
12107183 9 18124035633653855554
12592606 108 8862650297503893033
12596602 18 17749390403594225114
12838862 33 18338782485823578569
13533116 47 17314222272527379427
13668630 136 12247680473946915564
13673619 4 13183014125740084515
14767858 380 17989479711385941229
14931854 50 18059860540816157760
15183329 4 18130515163150280414
15188451 53 15937267744783580115
15537594 2 8574427604225702224
19427546 20 18269833280562737247
20157964 124 18341333310192938518
20281389 69 18259702281428352420
20567600 254 18335421265965950819
20767249 213 18410575076490064151
21033648 29 18263636420042761272
21150785 3 14764627530240939464
21315764 268 18335700507944990892
21344244 181 11600005470510530076
221357 26 17489586749184833784
22224240 67 17530964687626928563
2297311 6 14189573023423986347
23198884 109 16271935903949486171
23559900 14 18059567057221534289
246663 6 13326848951409651013
2838139 119 18343866589135792449
335352 9 18341900663363434454
3472631 163 18341615936125672934
4073 2 18114750442677804154
4325135 7 17846214441429665901
465052 167 8214142962893796642
5104073 3 18187081785114771410
5207 217 18343018896352577255
5283384 27 18040708152820756093
54039377 194 9655581829162212664
54446538 1 18272090457263344464
59755656 520 18040992960117789595

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
21.34
2.05
0.94
4.32
0.38
0.06
-13.32
-4.86
-1.15
0.17
1.11
-0.11
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.749

> <PUBCHEM_SHAPE_VOLUME>
237.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
