5280389
  -OEChem-04192414303D

 36 40  0     1  0  0  0  0  0999 V2000
   -3.7672    0.7922    0.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -1.0846   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.4347    0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    3.4311    0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0708   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    0.7323   -0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -1.3832    0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9819   -0.6396    0.5782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6984   -0.2376    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121    0.9513    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -0.2278    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -2.2049   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.0074    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    2.1828    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    2.2097    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -1.9906   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.0246    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -0.2817    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -1.4377    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.3657   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -2.6883    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -1.6178   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -2.7770    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    3.9690   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.9781    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -0.8655    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -2.8849   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    3.1006    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -2.4327   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -3.5974    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553   -1.7086   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   -3.7504   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    4.3168   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    3.2314   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    4.8234   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    0.4521   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280389

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.08
11 0.08
12 -0.29
13 0.09
14 -0.15
15 0.08
16 -0.07
17 0.4
18 0.09
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.28
27 0.15
28 0.15
29 0.15
3 -0.17
30 0.15
31 0.15
32 0.15
36 0.45
4 -0.36
5 -0.57
6 -0.53
7 0.28
8 0.56
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
5 2 7 8 12 16 rings
6 18 19 20 21 22 23 rings
6 3 11 13 17 18 19 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0050928500000001

> <PUBCHEM_MMFF94_ENERGY>
89.4965

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17834933315033291914
10411042 1 18410012104698173346
10616163 171 18269839713864414582
10622 236 17772728680451069719
10967382 1 18338239366034193706
11045515 52 18260825982153976509
11135609 187 18047752881932580860
11578080 2 17387118781268234700
12403259 226 18340482254191809384
12553582 1 18409731759297783691
13004483 165 18337944576611619987
13140716 1 18339088064346041737
13544653 18 18335426772098154499
13690498 29 18051431577936551774
138480 1 14518900510568878704
14223421 5 18267863896212037720
14576447 43 18270956967970357583
14790565 3 17977392955723864300
15196674 1 18411421674372941674
15352361 1 18411981351508724147
16087824 20 18121781630696397077
16728300 4 15153624482933428330
16945 1 18121216480837953224
17349148 13 17968096391831960906
17357779 13 18187914084623706623
17492 89 18268146651031824719
1813 80 17822297872348359981
19141452 34 18272373010524675353
200 152 18272085024298675823
20291156 8 18412825776491454243
21267235 1 18412554223221838099
21634736 98 18197495336291024519
21641784 216 18041861523280493108
221357 26 18335967728378556943
221490 88 18120096340741029243
2255824 54 18121220037018204637
23114952 82 17971180672234876525
2334 1 18410295825915892945
23402539 116 18411976940640595238
23559900 14 18267858561578040545
2871803 45 18408601457223470810
3091708 16 9211232878865887440
335352 9 18122628245125186165
34934 24 18337389349056616411
352729 6 16896237214816086872
46194498 28 17752187638669276087
463206 1 18338238266233052083
5104073 3 18340489967415094570
7164475 11 18263926540857320862
7364860 26 18195809784944642273
9709674 26 18338526252628181418
9981440 41 17329424463822049585

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
8.32
3.91
0.82
0.61
2.85
-0.15
-5.87
-0.68
0.66
-0.99
-0.49
0.04
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.762

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$