146152648
  -OEChem-06142410153D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.5302   -0.5271   -0.0053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934   -0.7937   -0.3330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -2.0122   -1.3716 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -2.9091    0.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.9527   -0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    0.2516    2.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -0.2688    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.8109   -0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    0.9731    0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    0.1487    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    1.3901   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.9113   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    1.1998   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -0.5888    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    1.7340   -0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    1.1716   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -1.6509   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.8015    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -0.2759    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -1.4485    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.2603    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973   -1.7914   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   -2.5166   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    2.1974    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.7390   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -1.8812    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -1.0402   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.4203   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    2.1324   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -0.4626    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    0.3624   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -0.1808   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -1.2437    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.3342    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    3.6899   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    3.7541    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    3.4909    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807   -3.2846   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 23  3  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152648

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.71
16 -0.05
17 -0.2
18 0.05
19 0.2
2 -0.34
20 0.18
21 0.18
22 1.02
23 -0.18
3 -0.34
32 0.37
38 0.18
4 -0.34
5 -0.57
6 -0.21
7 -0.21
8 -0.73
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 23 hydrophobe
1 5 acceptor
1 8 donor
1 9 acceptor
5 1 9 16 18 19 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>
08B61CC800000001

> <PUBCHEM_MMFF94_ENERGY>
20.9182

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18407763633821278486
10366900 7 17095241415067513976
11069576 57 16010132230180114146
11393246 34 18270402685646009614
11545043 162 18202560644884600808
117089 54 18191316076849371347
11796584 16 18127414445722855166
12633257 1 16056594404181745830
12760667 363 18335704966310636299
13533116 47 18265615557635870108
13540713 5 18263948642522519869
13583140 156 17274532148789753429
13668630 136 18113898307885756011
13673619 4 18201440260164003002
13690498 29 17968097473646859092
13757389 114 18045503006317226061
13782708 43 18202561757587449094
13911987 19 14851897928448048346
14117953 113 18411415095148014327
14178342 30 18130521738397278305
14251740 57 18337950198929460872
14251751 18 18272655623673227990
14251764 30 18343582915663119626
14556957 393 16081947936018312702
14931854 50 17458338637113193562
14950920 106 16845569846281271067
15003188 33 14057541428818180882
15183329 4 17458892800449185343
15188451 53 17989202677099563399
15880784 105 18342741831758790368
17349148 13 18260826033857016551
17492 54 16225765216350614376
17492 89 18338800129812526381
18222031 100 18187075174531802616
193927 3 18261115196413620130
19784866 240 18187365454281114981
200 152 18188486995154951893
20028762 73 18408602561600213474
20369508 70 18116427244722038797
21267235 1 18261399952967040475
21304304 249 18341614836482832679
21315759 148 18130498653332730010
23522609 53 18046379391016658252
23559900 14 18337104691720772513
23622692 118 18335422378362727485
270888 7 9511467710031923518
2916195 48 8862938381670056406
3004659 81 17967526913316953995
392239 28 16200153239753995479
397830 11 18130492095023183712
5104073 3 18059863882311238033
559249 180 18409449168394025237
5924683 9 18413108347101771281
7495541 125 17632857555538511432
76465 3 18337955692192794813
7970288 3 18409167744340555686
960060 61 15719662225666476426

> <PUBCHEM_SHAPE_MULTIPOLES>
429.56
16.16
3.14
1.16
15.42
0.44
0.22
-16.34
-1.25
-3.2
-0.61
0.6
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.325

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
