5391260
  -OEChem-04252408383D

 28 29  0     0  0  0  0  0  0999 V2000
    0.7634   -2.2083    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    2.5102   -0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    1.1294    0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -3.8197    0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.2899   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    0.6919   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    0.1318   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    1.1915    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -0.8441    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -1.5941   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.4660   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -0.5294    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    2.2023    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    1.7971   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481   -2.6355   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8009    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.4989   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.1795   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    0.3535    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.6616    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -1.9449   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.3136    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    1.7587   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    3.0741   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    2.5496    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    2.8360   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    3.3462   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.0941    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5391260

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.14
11 0.08
12 -0.15
14 -0.15
15 0.71
16 0.08
2 -0.53
21 0.15
22 0.15
26 0.15
27 0.45
28 0.45
3 -0.53
4 -0.57
5 -0.17
6 0.14
7 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 7 9 10 15 rings
6 7 9 11 12 14 16 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>
33

> <PUBCHEM_CONFORMER_ID>
0052439C00000002

> <PUBCHEM_MMFF94_ENERGY>
46.1079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18120102688523091585
10465860 228 18054516798783953217
10493431 412 18411983567738391737
10967382 1 18266176132429892940
10980938 120 18265336101668302449
12382932 28 18410572894351350288
12491281 212 18336266846405763800
13140716 1 18337107848104899971
13380535 76 18413385462158980495
14178342 30 18193824062997798584
14790565 3 18194697964441944164
15309172 13 18409166576156436641
15502708 68 18267023856148258745
15906896 17 18200591531170550447
16945 1 18337101259777652220
193761 8 17832986426708665781
19591789 44 18194690254642831758
20157964 124 18122341277957007357
20510252 161 18053945340009324960
20739085 24 18046645411841044976
21501502 16 17974570509364040932
21524375 3 18273495654857175357
21731228 192 18340496616224648787
2334 1 18409725179455241959
23402539 116 18198893902434030767
23558518 356 17974006451224745664
23559900 14 18342461465870176332
2748010 2 18409455760446495463
305870 269 18339081480351223513
3091708 16 9194657745540832563
33824 294 18265053527332957953
528886 8 18410566297334305088
54173680 148 18193273216188370386
58807428 26 18337096870315905386
6992083 37 18115304612879139869
7364860 26 17980763740350918423
81228 2 18047748492644185611
8272917 22 18124319298989780221

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.19
3.46
0.7
0.92
3
0.01
-4.4
1.06
0.88
0.06
0.21
-0.11
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.709

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$