5338479
  -OEChem-05132419203D

 32 33  0     0  0  0  0  0  0999 V2000
   -6.1477    1.5658    1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -1.5906    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -0.8452    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    0.8254    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -0.1714   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.2024   -0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    0.1851   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -0.1762   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    1.0591    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.0626    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    0.5221   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.5019   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.0556   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.0665   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    0.7409    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   -0.7540    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -1.4066   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225    1.4081   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172   -0.5294   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    0.5181   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.9816    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -1.9866    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    1.4478    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.4290    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.7274   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.7473   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.0415   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.0761   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613   -2.3294   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    2.3323   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    2.3426    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -2.3670    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5338479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
24
4
3
25
7
37
6
23
34
1
17
5
36
38
31
29
40
35
30
39
15
16
21
20
13
22
14
12
11
19
32
18
28
33
27
8
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 0.09
16 0.09
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
119

> <PUBCHEM_CONFORMER_ID>
0051756F00000002

> <PUBCHEM_MMFF94_ENERGY>
46.3218

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.199

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18410012139305519658
10354089 29 18408323298578489908
10595046 47 18410855481603011272
10688039 33 17530962467287476084
10912923 1 18410856576819665301
11315181 36 18411982486255445785
11724838 91 18408884075077804630
12091667 2 16805601478157502725
12107183 9 17690280408807119875
12166972 35 18187366541003572524
12236239 1 18410856555344822305
12516196 113 18113054947769533308
12596602 18 18411419496718872123
12616971 3 18334013895298029404
12730499 353 14764352643575366924
12916748 109 16272214080623383090
13167372 99 18410857620739876568
13533116 47 18186800249876214242
13668630 136 16660646263082293443
1420 363 16225767410714970044
14251764 18 18410856572524691502
14341114 176 18113338583599979964
14848160 23 15936408944201989220
14849402 71 18337954618720652184
14933364 13 17918277562647352840
15716309 27 18335136488407335219
17093844 174 16877939439403096221
17844677 252 17603585205484386788
18927931 339 13190344582831725571
19489759 90 17775567542274311767
20281389 69 18343582940789682977
21267235 1 18188487979219622258
220451 1 18333453149085038334
22224240 67 17748824159801813824
23081809 10 18410855485913809637
23522609 53 18191332474770471021
23536379 177 18410856555344822489
23559900 14 17822570628715656185
29717793 49 8430320156297760896
300161 21 18412824677143181589
34797466 226 16988290875119669668
3545911 37 15626226822738888796
3663271 9 18410856563982347034
4073 2 17823422763476029850
4325135 7 18410855477308037788
5104073 3 18410855503077835411
542803 24 18343864419981836862
5758199 1 18334858359821973968
67856867 119 18339644567628015165

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
20.44
1.42
0.92
0.02
0.01
0.08
0.07
3.86
-0.01
0.14
0.02
0
-2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.495

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$