84614
 OpenBabel05082101303D

 35 36  0  0  0  0  0  0  0  0999 V2000
    5.5954   -0.0773    0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    1.8852   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.4753    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.5501   -0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.7453   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    0.3128    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.5535    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -2.0173   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -0.7480    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -0.1994   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    0.0976    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.7196    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.2343    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.5882    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -0.0397   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.2324   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -1.1750    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.6522    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    0.2853   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    3.1717   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -2.8474   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -1.0239    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.0404   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.9096    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0015    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -0.7406    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    0.2366   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447   -3.2231   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -1.3426    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878    1.2677   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   -0.4917   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    0.3664   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    3.3233    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228    3.9570   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    3.2039   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84614

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 0.3
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.28
2 -0.43
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.63
5 0.18
6 0.09
7 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 8 11 16 17 rings
6 7 9 10 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00014A8600000004

>  <PUBCHEM_MMFF94_ENERGY>
70.7566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202271520444808043
10369192 42 16840762923912129848
10498660 4 18336823087414761292
10912923 1 18186236213185277634
10989021 7 18337950216135820645
11045515 52 17676199195746025949
11595378 159 18262216868842554088
12107183 9 17687176492262516570
12166972 35 17386007325104384236
12236239 1 17967531268287373534
12390115 104 17845102762033225889
12403259 415 17489864943222962650
12553582 1 18337098064522775291
12788726 201 18334290938016287729
13583140 156 17842524450194489626
13631057 29 17024318632825425851
13897977 58 18410013225852942393
14386348 63 17203894071639825806
15961568 22 18267013050512520624
17349148 13 17458338637529502690
17844677 252 18201726167409800184
18222031 100 18199174265288680567
19377110 9 18114169836070923178
200 152 17458058274706676235
20300324 65 18409450292915859994
20645477 70 15357961336344717658
21033648 29 16845280619009696218
21033650 10 18194147156518746164
21065198 48 18187359887908794122
21267235 1 18338523049030717975
2297311 6 18272376394574081471
23366157 5 17827074318896348109
23402539 116 18410851087851844574
23557571 272 18130795542308898604
23559900 14 18273494589161622561
238078 22 18188209926408992531
312423 11 18041558031942908226
474 4 17386575807387373108
7097593 13 17610886907548935099
7495541 125 17917990611977606762
7808743 9 18196939876771578240

>  <PUBCHEM_SHAPE_MULTIPOLES>
389
11.56
2.34
1.11
10.94
1.97
0.21
-2.73
-1.1
-3.25
-0.13
1.03
-0.07
-1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
832.36

>  <PUBCHEM_SHAPE_VOLUME>
215.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
