5281951
  -OEChem-04232402163D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0829    2.6284    0.1539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -2.6083   -0.0426 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -1.1801   -1.8444 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061    1.2471    1.7665 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    2.6192   -1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -2.5065    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    2.8374    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    3.5085    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -3.5179    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -2.8402   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813   -0.6579    0.6425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    0.5968   -0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.0867    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.0842   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.0021    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.0057   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    0.0655    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.0507   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -1.3655    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.3422   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.8120    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -0.8345   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5963   -0.4668    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6095    0.4251   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -1.5555    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    1.5134   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441   -0.8790   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578    0.8734    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.2643    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.2516   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -2.2259    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.2012   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    1.6425    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -1.6668   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -2.5563    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    2.4991   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    2.2674   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.2655    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 25  2  0  0  0  0
 19 31  1  0  0  0  0
 20 26  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281951

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.49
10 -0.65
11 -0.48
12 -0.48
13 0.03
14 0.03
15 -0.01
16 -0.01
17 -0.18
18 -0.18
19 -0.15
2 1.49
20 -0.15
21 -0.15
22 -0.15
23 0.18
24 0.18
25 -0.15
26 -0.15
27 0.57
28 0.57
29 0.15
3 -0.27
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
38 0.5
4 -0.27
5 -0.68
6 -0.68
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 5 7 8 anion
4 2 6 9 10 anion
6 13 15 19 21 23 25 rings
6 14 16 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050989F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9035

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.181

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18337946900077949657
11578080 2 17557968813105242737
12553582 1 18263902403009033966
12633257 1 18412541020507785117
12788726 201 18057596573591731792
13140716 1 18336545019016834287
13914758 101 15554171371926928435
14020679 6 17967254204273900579
14341114 176 18409164428435522261
14617045 38 18334576806924279506
15183329 4 18410849932505258343
15238133 3 17561367279525812009
15475509 8 18200603492796478564
15537594 2 17894622643612295914
17492 89 18119523490798417138
18608769 82 17676496063885525395
19319366 153 17603862252846148674
20286276 3 18121218941896496138
21033648 144 18265314265928184093
21033648 29 17631430389546197162
21133410 127 17606102129762900261
21133410 171 16969077008716142746
21267235 1 18410294683539306364
21781055 127 17843991202837574173
21792961 116 17968386628858440706
221490 88 18263641943434111346
23559900 14 18341038714022242184
23569917 315 18342740750166354711
23622692 88 18408882927878457517
249057 3 18410572894250889636
3004659 81 18335136484681885388
3178227 256 18261117327250155801
335352 9 18410851066381925663
350125 39 18335134250940741125
3633792 109 14404914522606222799
4073 2 18115303509852961482
44062 13 18340484564457381990
5104073 3 18263351658957172729
5265222 85 18334866060376920446
59755656 215 18341895143660682406
59755656 520 18413386519449065303
9709674 26 18045494467995412034

> <PUBCHEM_SHAPE_MULTIPOLES>
546.45
16.55
3.33
1.3
0.17
0.07
0.03
0.09
0.31
-0.05
-0.13
-0.02
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.99

> <PUBCHEM_SHAPE_VOLUME>
312.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$