5999536
  -OEChem-05072419483D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6993    2.0181    0.1874 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.2221   -0.5146 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443    1.7372    1.5696 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    2.4366   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.0795    0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.7795    0.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -0.1187   -0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.5712    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -0.0646    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -0.7085    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.2712   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.0089   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    1.3698   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -1.9044    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.6887   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -2.0744   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -0.6319   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    2.1765   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    1.4684    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -2.7151   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -1.9939   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -2.3390    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.4168    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.8416   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694   -2.6142    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.7739    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -2.6708   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -0.0900   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    3.2196   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -3.7756   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -2.4931   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -3.3702    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -1.7088    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 22  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5999536

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 0.1
11 0.4
12 -0.14
13 -0.14
14 -0.15
15 0.47
16 -0.15
17 -0.15
18 -0.14
19 1.16
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.46
6 -0.49
7 -0.62
8 0.09
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005B8BB000000001

> <PUBCHEM_MMFF94_ENERGY>
76.3304

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18114737144873187645
10616163 171 18410576158785341287
11405975 8 18339924805495265523
11552529 35 17774439507616183983
12403259 226 18410291368098737060
12730499 353 18270969076041736640
12916754 54 18342182141521964035
13224815 77 18407758153136995139
13583140 156 18059565936161151581
14341114 176 18411989035146882652
14866123 147 17334220022477807320
15196674 1 18409729551631696452
15536298 74 18410293613991911068
15961568 22 17822856506356151684
17349148 13 16515405179072646139
17492 89 18410013225684923310
17844677 252 18411427189184705187
1813 80 17240483641348343309
200 152 17917709067553568314
20645477 56 18261114003040498181
20645477 70 17989212533996870774
20681677 76 18411698772730400934
21065198 57 18338517439138388527
21065201 7 18187079533696910699
21267235 1 18335994111940941795
21709351 56 18411979148591304990
221357 26 18412826854448974919
221490 88 18411706469697176986
22393880 68 18262235517221586358
23557571 272 18334860523731039213
23559900 14 18339074895939349488
239999 70 18343308063473829590
312423 11 17988659462198932010
350125 39 18412548725821610422
3545911 37 18410294700671546892
4214541 1 18337955588907656439
4280585 95 17332815946330715126
5104073 3 18411418388606786497
5281201 14 18411422795464758062
5283173 99 18260538992829621965
59755656 215 18340492257318185374
6823239 73 18411418376323192666
77779 3 18411139117006385071
9709674 26 18335706061010546435

> <PUBCHEM_SHAPE_MULTIPOLES>
430.7
11.8
3.06
0.8
0.46
0.18
-0.09
-2.01
0.9
-0.27
0.23
-0.26
0.11
1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.565

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$