5167480
  -OEChem-04162419383D

 35 38  0     0  0  0  0  0  0999 V2000
    2.9894   -1.6096    0.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.5355    1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    0.4953   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    0.9503   -0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -2.4560   -1.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371    0.0112    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.5209   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    0.5993   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -0.2011    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427   -0.4035    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    0.0366    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    1.0956   -1.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.1328   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    0.6346    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.6643    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.6879    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422   -0.1727   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.3022   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -1.0887    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300    1.6472    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514   -0.1191    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    1.2317    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.4906   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952    0.8364    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110   -0.8523    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680   -1.4305   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152   -0.1974    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -0.3731    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    1.5055   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176    1.5782   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.5484    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -2.1415    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    2.7050    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816   -0.4264    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424    1.9716    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  3  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5167480

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
3
12
20
17
7
19
16
8
1
13
5
9
14
6
11
18
4
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.04
16 0.23
17 0.33
18 0.11
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.49
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.56
6 0.08
7 0.08
8 0.03
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
004ED97800000002

> <PUBCHEM_MMFF94_ENERGY>
72.2469

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041274461591804240
10638233 991 17275101769080873024
106641 1 18342178907849381699
11045977 3 17821732766474427776
11315181 36 15864076472642388725
12166972 35 18260551130249464412
12236239 1 16845292722274911021
12507560 40 18186799149952973614
12516196 113 16660082209058428876
12596602 18 16950559987267828688
12730499 353 18335703824092227482
12916748 109 17988648476063102100
13288520 33 16732704952605692329
13533116 47 16988565650791430502
13583140 156 17968085409078202622
13631057 29 17346305060470666111
1420 363 18041000635001989424
14341114 176 18187087256491246280
14341114 328 17418096499141806455
14848160 23 17749109989120988651
14849402 71 17560233760014885352
14856354 85 17275102873303569189
15183329 4 11455900147683804262
15716309 27 18410011039851797243
17834072 8 10952052247079943536
17844677 252 18334580113985930524
18006028 8 12035446142737175902
18222031 100 14345798245031212046
18927931 339 16950288403837599475
19377110 9 17703791379509216834
19489759 90 16588023498487285173
20281389 69 15051736365234094666
20681677 155 14692849190312410957
21033648 144 17844790655407983284
21033648 29 18338496591700138184
21236236 1 18130219479900028943
21623969 137 18411704274604820398
220451 1 16630522925693541044
22224240 67 18272653463368092003
23198884 109 14333413350044864231
23402539 116 16877942746195474671
23557571 272 17749390304789073069
23559900 14 17022905696059138477
23569943 247 16628578899237466902
3004659 81 15647059274119621460
34797466 226 17677068888116303822
3545911 37 18409165515726438188
4073 2 17240770614036121866
4325135 7 18413385454265293815
4340502 62 17894912919219660690
474229 33 18272651246827324871
5104073 3 18115305549187168481
542803 24 16988842778554024216
5758199 1 17632861931667210618
59682541 35 18261395606196282729
59755656 215 17240481381953244890
59755656 520 17489585670952889735
67856867 119 16081946956164089653

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
17.81
1.56
1.22
2.85
0.38
-0.01
-1.93
-5.29
1.31
0.47
-1.75
0.2
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.835

> <PUBCHEM_SHAPE_VOLUME>
245.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$