181511
  -OEChem-04262406103D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.8518    1.9307   -0.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    0.1896    0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.1792    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -0.0888   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.2745    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.0152   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.8872    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.2245   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -1.1864   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -1.5223    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    0.7987   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.2930    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -1.1178   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.6109   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.1218    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.4502   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193    0.6921    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.0469    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    0.7847   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -0.9513   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    1.8618    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    2.1440   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -2.1585   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -2.4314    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    2.2650    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -2.0336    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -2.5834   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -0.5329   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737    1.6833   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    1.1236    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
3
7
4
9
8
6
1
5
10
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 0.14
30 0.45
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 5 7 10 11 14 16 rings
6 6 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0002C50700000002

> <PUBCHEM_MMFF94_ENERGY>
39.7509

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18407759223090461829
10366900 7 14189573035565537766
11315181 36 18113900497907003180
11370993 70 18412262843670910143
117890 112 18343019952192033985
12107183 9 17761492491446510530
12500047 106 18341609338913688931
12507557 5 18202002148443149736
128620 24 15698005136475724405
13167823 11 18409728482195551611
13675066 3 17894640235903477729
14004511 7 17967818245175024211
15196674 1 18410857663456934174
15375358 24 18412830183012089358
15788980 27 18407762551115018922
17834072 33 18410857702517847852
18186145 218 17676483960419517875
19489759 90 18411979174176264715
200 152 18131913771256457355
20279233 1 18341341045101887006
20300324 65 18343018917774542699
20645477 56 18408606933807744733
20645477 70 18201442428658796846
21065198 57 18410294726446553934
21267235 1 18337963366898439019
21709351 56 18410852191990508916
22485316 2 18409729551774049746
23402539 116 18410851062345615893
23402655 69 18411420609431886406
23557571 272 18343026601033373821
23559900 14 18272370815654338902
26918003 58 18412262852471269730
300161 21 18411413994855241843
351380 180 18411136935221105424
3545911 37 18412829083589761993
42 15 18333732424880094814
4214541 1 18410293609987152565
5104073 3 18410013238532136331
542803 24 17603308158840230948
573450 72 18334568049390751459
633830 44 17385729109691313467
67856867 119 18264488558470867308
69090 78 18408885152619145707
7495541 125 17488742422986110907
77779 3 18410576201417976863
9709674 26 18411709797933263375
9971528 1 17894631461559696452

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
12.36
1.59
0.7
2.97
0.09
0
1.32
0.31
-1.06
-0.04
0.02
-0.02
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.929

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$