5280863
  -OEChem-04242417243D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.1128   -0.8909   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.6247   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.7646    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.8281   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -2.9789   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.8694   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.4928    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.7494    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2523    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.7099   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5082    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0408    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.5761    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.9185   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.8396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.5947    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.1705    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.1896   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.4487    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.4681   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.5974   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.8895   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -0.5315    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0578    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0920   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.5474    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.5832   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.3567   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5050    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.7393    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -0.9249    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.47
11 0.09
12 0.03
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
126

> <PUBCHEM_CONFORMER_ID>
0050945F00000001

> <PUBCHEM_MMFF94_ENERGY>
63.6634

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18259704501815817475
10319926 262 18198039440708472114
10411042 1 18266459996136868551
10493431 412 18054800477274442545
10616163 171 18411139112664406262
11046707 91 18409730677123910171
11370993 144 16916517955761329203
11543360 7 15719391793172269227
12107183 9 17541371342140675274
12236239 1 17749392534061481470
12363563 72 18339086002704009255
12553582 1 18335417984827221099
13140716 1 18340488962783208193
13288520 33 18410856568303811111
13675066 3 17917989503163926634
13862211 1 18411135875018635839
14386348 63 17917994953962754494
14790565 3 17907586822313171969
15042514 8 18410016533441990531
15196674 1 18410575127634143204
15536298 74 18268991053969707425
16752209 62 18261663818488179675
16945 1 18410573947008695237
17492 89 17979916334999118719
17804303 29 18413387644160661329
18222031 100 18270674402272329287
19141452 34 17846780749752405951
200 152 16588024589466838308
20028762 73 17985829461378751375
21033648 29 17203314598809963442
21065201 7 18341611465349671010
21267235 1 18408891762974708547
221490 88 18191593162225813571
2297311 6 18341902883091139510
23366157 5 17970347246368186860
23402539 116 18409726249144594518
23557571 272 18201721691948635868
23559900 14 18271250400689538198
25147074 1 18264787600074730613
2748010 2 18267295620510030677
3004659 81 18113614624936730478
312423 11 18190190164135409397
335352 9 18410291424544975637
4214541 1 18410855451569901696
474 4 17024325213363864316
5104073 3 18342177807789199753
559249 180 18261388901826549970
573450 72 18260823774456318682
59755656 215 18267868281237107870
602551 16 18412822482673668010
67856867 119 18260834856110609924
7364860 26 18054791946941650728
7495541 125 18130786776881943360
77492 1 17676211226149614980
7970288 3 18338515373228633302
8863177 126 17536044590725800739
9709674 26 18120654892652843899

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.55
2.4
0.89
7.48
0.59
0
-4.96
0.01
-3.3
-0.01
1.05
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.871

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$