146149842
  -OEChem-06142410143D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.9584    1.4880   -0.8222 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    3.0778   -0.4695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    2.1062    1.2090 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   -0.1173   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -1.8237   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.6215   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.0271    0.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.6594    0.3208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.2207   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -0.7644   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.0918    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -1.9961   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    0.2473   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -1.2129    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.5999   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -0.5074    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    0.8388    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.0462    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.0360    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913    1.0269   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.8463   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -2.3785    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6069   -0.2668    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -0.2846   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -1.0873   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    0.4699    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -1.1501    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -2.5200    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -2.6928   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    1.3060   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284   -0.3267   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -1.4580    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.5620    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -2.1306    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    1.8691   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -2.5631    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -3.1572    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096   -2.4769    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -0.4715    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  3  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149842

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
60
8
29
38
58
14
36
46
47
7
9
3
31
19
30
43
41
42
22
10
33
5
17
18
21
4
50
53
59
12
52
23
48
26
24
20
51
34
25
45
56
6
55
49
61
27
16
39
11
54
40
44
57
2
32
35
37
13
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 0.09
11 0.09
12 0.3
13 0.2
14 0.24
15 0.57
16 -0.18
17 -0.18
18 -0.04
19 -0.2
2 -0.34
20 -0.01
21 1.2
22 0.18
23 -0.18
3 -0.34
32 0.37
35 0.15
39 0.18
4 -0.28
5 -0.57
6 -0.21
7 -0.21
8 -0.73
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 23 hydrophobe
1 4 acceptor
1 5 acceptor
1 8 donor
5 4 16 17 18 20 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>
08B611D200000001

> <PUBCHEM_MMFF94_ENERGY>
14.4378

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341886434031164400
10498660 4 18335707135052836581
10616163 171 18410858733336612901
10675989 125 16969135939355372484
11315181 36 18333453144959142304
11578080 2 14116142075017935617
11646440 116 17775012318539918730
12011746 2 18410572881540236581
12107183 9 17538833695010301114
12166972 35 17386571400223283335
12236239 1 17748827432340020460
12507557 5 18333452040577092557
12596602 18 17676205814532942386
12838862 33 18268411504120797685
13140716 1 18196936797168581378
13402501 40 18342738537402855376
13403585 85 18412539938413273688
14117953 113 18334293132971877949
14466204 15 18409727336230100352
14787075 74 18117283755911616347
15042514 8 18267024044905884239
15196674 1 18337112375174223613
17802600 8 18412827996973572648
19489759 90 17967813859939782955
200 152 17917992763281565569
20715895 44 17970055648781151557
20905425 154 18339082592890067591
21033648 29 17774425123775692912
21236236 1 18410573964267594756
21249577 43 18411985762793279261
21267235 1 18335709389879239243
21279426 13 18197783190117050774
21315764 268 18409724093588482984
23402539 116 18409726296120371742
23559900 14 18338515235951943517
335352 9 18408884049297711269
350125 39 18410857694076080412
351380 180 18409450288647409282
3524813 1 18343579650823583369
474229 33 18413670206122514612
5104073 3 18268718212051290114
59755656 215 18272374161771622398
59755656 520 17458621254540876394
6138700 20 18407758153437766467
9709674 26 18339648836967276071
9965369 4 18334572392198799658
9981440 41 18187653465982363939

> <PUBCHEM_SHAPE_MULTIPOLES>
424.83
14.13
2.44
0.95
21.87
0.66
-0.05
-1.27
2.61
-2.91
-0.11
0.16
-0.12
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.903

> <PUBCHEM_SHAPE_VOLUME>
244.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
