59693507
  -OEChem-05042420433D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.4778    1.5503    0.9771 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.2526    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -0.4351   -0.5380 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9976    0.0138   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    0.2579    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -1.5846   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.1289    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.0052    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.5442   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    1.7310    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -2.8922   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.0531   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    1.1724    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.9064   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.7480   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -1.1694    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.6352    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.2896   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -2.5263    2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    1.4849    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -0.4400   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    0.4473   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -1.5220   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -1.5805   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328   -1.4095   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    2.6021    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -2.9789   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -3.7411   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -2.9780    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953   -0.3597   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.8798   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4231    1.6199    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.4384    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.8772    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.4481    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.9885   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -3.2814    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -2.8522    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -2.4989    3.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    2.1755    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -1.2474   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.3301   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  3  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59693507

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
8
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.03
16 0.28
17 -0.15
18 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
25 0.15
26 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
4 0.33
40 0.15
41 0.15
42 0.15
5 0.33
6 0.51
7 0.04
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
5 1 3 4 5 7 rings
6 15 17 18 20 21 22 rings
6 4 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
038ED9C300000001

> <PUBCHEM_MMFF94_ENERGY>
62.0744

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18342182184372086391
11315181 36 16630532851616351128
11370993 70 17918278649421811454
11578080 2 15840408488290092794
12107183 9 17339017234664520952
12236239 1 18410011026724341245
12516196 113 12751520674106833432
12644460 14 18041275461438105915
12788726 201 17203055071353304256
12916748 109 18272940426890864405
13533116 47 18260827052217894770
13583140 156 17894632574066963057
13631057 29 17969786470285324651
13782708 43 14764051424813240989
15183329 4 18060143106967210628
1813 80 17756695343985610394
18681886 176 18060131068253273777
200 152 15554455084992862044
20681677 155 18343300379370583243
21033650 10 15911395037833699040
21054139 6 18114457980678741435
21267235 1 18131073775218271069
23402539 116 17918273147299971925
23536379 177 17775007868779778108
23558518 356 17756709998255060016
23559900 14 17489298715624250232
25147074 1 18263342789918920731
3004659 81 18060145306528393644
34797466 226 16630252510369127588
34934 24 18411416228422852124
3545911 37 18131636703359583580
404807 14 16335295034352862822
4073 2 18339644564076287534
4214541 1 18131635594872905876
4340502 62 17603874386122809315
465052 167 14779270808719525872
474 4 18113622317471155284
5104073 3 18131636694452858962
5283173 99 17917996057289782456
59755656 215 18341338803745819164
59755656 520 18040715891982850194
633830 44 18260828258707974964
7495541 125 15626216952877824372
9709674 26 17775016682305767350

> <PUBCHEM_SHAPE_MULTIPOLES>
445.75
12.27
2.25
1.5
2.75
1.28
-0.84
-5.32
2.96
-0.38
-0.71
0.74
1.05
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.587

> <PUBCHEM_SHAPE_VOLUME>
251

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$