54724363
  -OEChem-05092409023D

 46 48  0     0  0  0  0  0  0999 V2000
    1.7823    2.5693   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.7760    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    1.4644    1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    1.1368   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.0086    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -0.7218    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.6332   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    0.4199   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.6095    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    1.2050   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.8722    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.5281    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -1.2633    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.4273   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -0.8724   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.5841   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.1439    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    1.0452   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -0.5228   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.2564   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -0.8161    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.4569   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    0.8869   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475    0.9614   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    2.0979    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    3.5848    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -2.9308    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -2.3115    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.4831   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -1.8817   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808   -1.0994    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1843   -1.1169   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -0.7986    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -1.3020   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.5177    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -0.8769   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.5186   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376    1.2634   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147    1.1754   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5635    1.5816    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    2.8697   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.6980    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.9163    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    4.0064    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    3.7864   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    4.1056    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54724363

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.05
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.71
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.28
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
41 0.45
5 0.01
6 0.09
7 0.03
8 0.01
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 24 hydrophobe
1 4 acceptor
6 12 15 16 17 20 21 rings
6 5 6 7 8 9 10 rings
6 6 7 13 14 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0343070B00000001

> <PUBCHEM_MMFF94_ENERGY>
82.7124

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18338252508407545351
11135609 187 18189056567895976100
11578080 2 17559934628564407025
12011746 2 18408045113029808718
12107183 9 17690845562501043082
12166972 35 18115871970122738341
12236239 1 18130788988310500871
12788726 201 18272650104503018521
13140716 1 18120660394638189330
14294032 229 16844745119368410545
14464042 87 18342740710729965249
14790565 3 18408326587705930085
15183329 4 18334287652930652453
15196674 1 18335420217951862406
15420108 30 17836654023842624953
16752209 62 18343580720233269850
17349148 13 18260263062349507682
19489759 90 15626231225407745783
200 152 18413105086693774030
20511986 3 18129930273638786951
21236236 1 18340208500949209264
21267235 1 18409455773953902390
21279426 13 18261388888951951127
21857420 4 12993519519298494837
23402539 116 18273212032064293167
23559900 14 18339356482464468985
23569914 152 17404849359232476430
25147074 1 18263363595156668898
2871803 45 18260829298153552202
335352 9 18335420192641059886
34934 24 18408881862537274339
350125 39 18410573976762411848
5171179 24 17702930544179687937
5283173 99 18187920630507936413
59755656 215 18410016516230875862

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
11.85
2.84
1.05
1.87
1.67
0.01
-0.37
-1.82
-0.6
0.57
-0.87
0.01
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.7

> <PUBCHEM_SHAPE_VOLUME>
275.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$