5281603
  -OEChem-05102422183D

 39 41  0     0  0  0  0  0  0999 V2000
    0.0835   -0.9591   -0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.5177   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -0.4260   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774    1.8250   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.8064   -0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -2.9228    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -0.7024    2.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -1.1308   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.4842   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -0.7759   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    0.1592   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    1.4281   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    1.6745   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    0.6102   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.1780   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.9203   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529   -0.5360   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -1.7988   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -0.2837    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.3918   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036   -0.6033    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.7110   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -0.8169   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    2.9787    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -0.3272    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -2.9050   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.1294    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   -0.3135   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -0.8765   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    2.5417   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    2.2362    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    3.2959    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    3.8537    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -2.6604   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112   -0.2808    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    0.5843    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -1.2035    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.5765    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455   -1.5058    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281603

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
11
2
10
12
7
4
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.09
13 0.47
14 0.08
15 0.03
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.08
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
34 0.45
38 0.45
39 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.53
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 11 12 13 rings
6 15 19 20 21 22 23 rings
6 9 10 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
162

> <PUBCHEM_CONFORMER_ID>
0050974300000001

> <PUBCHEM_MMFF94_ENERGY>
94.6837

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.859

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18341617078956310139
12236239 1 17676491601746579846
12553582 1 18408316683606232415
12633257 1 18341341062819573003
12788726 201 18188209797243099073
13140716 1 18339924938997915147
13288520 33 18410014325380472559
13540713 5 18053114097373054359
13862211 1 18409446994903521471
14386348 63 18060702762891822886
14790565 3 17619920456755590641
15196674 1 18267025132154322911
17492 89 18051976119501983703
17804303 29 18411136930973766869
1813 80 17385993022694983356
19141452 34 17918274276944962175
200 152 16660362558885453230
20028762 73 18201718518047634175
20691752 17 17531798190201843633
21033648 29 17131819937529776306
21267235 1 18335710446477987211
21859007 373 18116690981790162421
2297311 6 18341621378155113982
23175994 123 17346883351186925041
23366157 5 17970628717144804436
23402539 116 18411696560780110846
23522609 53 18045536129510993029
23536379 177 16008746892578440303
23557571 272 18201160936791899412
23559900 14 18339637957620312997
23569914 152 12545132428857994635
23569943 247 17700708259149522463
2838139 119 14907625515834720833
3004659 81 18114185233312628494
335352 9 18410293619215222221
3411729 13 18196930196569388336
34797466 226 18130238112285349508
350125 39 18409454678758496869
4340502 62 14836411341451402061
5104073 3 18269281338736524739
57527293 21 17844786223291520474
59755656 215 18338800005084889063
6823239 73 18343299288923754624
8863177 126 17751939149068324611
9709674 26 18120937467220413875

> <PUBCHEM_SHAPE_MULTIPOLES>
467.53
12.54
2.56
1.12
1.46
1.47
0.27
-6.5
2.28
-1.4
0.08
1.42
-0.12
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.665

> <PUBCHEM_SHAPE_VOLUME>
249.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$