28778282
  -OEChem-04252408193D

 32 33  0     0  0  0  0  0  0999 V2000
    1.7443   -1.8873   -0.0207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.5626    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.3793   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.4207    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.9555    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -0.1873   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    0.0785   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    0.6575   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.2988   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -1.2983   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.8638    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723   -2.2659   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -1.2151    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -0.7730    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    2.0705    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562    0.7050    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -1.4850    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.5252    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646    2.0839    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    1.3298    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.2466   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.6525   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.7674   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -2.0644    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -3.3040    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -2.1880   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -2.5609    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -0.7101    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    2.6282    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    2.6155   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8588    2.1019    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    3.3440   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28778282

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
21
19
17
24
13
23
16
30
2
25
5
9
18
20
7
14
6
22
10
26
3
8
27
11
4
29
12
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.18
12 0.18
13 0.71
14 0.05
15 0.81
16 -0.04
17 -0.15
18 -0.15
19 0.18
2 -0.28
23 0.37
27 0.15
28 0.15
3 -0.65
32 0.5
4 -0.57
5 -0.57
6 -0.49
7 -0.18
8 -0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 3 5 15 anion
5 1 7 8 9 10 rings
5 2 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11

> <PUBCHEM_CONFORMER_ID>
01B71F2A00000001

> <PUBCHEM_MMFF94_ENERGY>
34.6749

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338234972324854299
1100329 8 16678934113179050147
11471102 20 18410572890235750430
116883 192 18198067967485508582
11961588 58 12030926132714793322
12107183 9 18051413963926919915
12403260 363 18413101780175747559
13140716 1 18121771992498757736
14178342 30 17978495765885614418
14341114 176 18408612461288178115
14466204 15 18265327300900219433
14790565 3 18048602809528189276
14866123 147 17188698546103244298
15042514 8 17688584966958481346
15196674 1 18410293588343472055
15256400 18 18410855443217772677
15442244 35 18411700971690294419
15536298 74 18340768234077484385
1601671 61 18410293627531129140
17492 89 18339079418730751671
18186145 218 17967526878946828555
20645477 70 18342178834751041782
20832881 197 18189054192520306298
21065198 57 18409731789636776779
21267235 1 18410865334358754267
21279426 13 18265614277719493284
21421861 104 17896024465662110178
21452121 103 18342165692477442800
21478907 32 17834115243510647730
21709351 56 18342450418444093007
221490 88 18336273451817876563
22289505 5 18411980235165257156
23402539 116 18270954648677279855
23402655 69 18342737407773553047
23558518 356 17683240631408822554
23559900 14 18272086080844722170
3004659 81 18115595842671130510
3060560 45 17988651809042341446
335352 9 18338517417695285311
34934 24 18411978096598617086
350125 39 18410859884725205035
351380 180 18411134745272983743
3545911 37 18340208582637840987
4214541 1 18410856543056071323
474 4 17823417274001293069
5104073 3 18409730655580658739
543358 83 18410860953881950296
6443956 14 18339084774749583670
7364860 26 18341050825940714970
77779 3 18410013243122735667
7832392 63 18340202020112468022
84936 182 17913488214519625408
9709674 26 18337676433192771299
9971528 1 18342452621783238978
9981440 41 17617934072945713144

> <PUBCHEM_SHAPE_MULTIPOLES>
366.4
10.51
2.88
0.62
6.29
1.07
0
0.28
-0.23
-1.34
-0.05
-0.05
0.05
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.452

> <PUBCHEM_SHAPE_VOLUME>
208.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$