2201
  -OEChem-05191320343D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0013    2.8086   -1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    2.9743    1.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.1299    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.1296    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8174    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.2821   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.2824   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.9699   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.8168    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.8163    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -1.9688   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.9694   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.1197    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.1188    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -1.2714   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2723   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.2849    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -3.0599   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.9027    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.9022    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -3.0566   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -3.0571   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992    0.6631    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991    0.6619    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -1.8149   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -1.8160   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.7894   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
5 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 17 anion
6 3 4 5 6 7 8 rings
6 3 6 9 11 13 15 rings
6 4 7 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000089900000001

> <PUBCHEM_MMFF94_ENERGY>
62.1278

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.555

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269844111815499408
10618630 7 18410856534165579854
108231 29 18412263964625063456
10967382 1 18266740357988724530
11132069 177 18341043051844401922
11680986 33 18049440636738974035
11806522 49 18268143330895049751
12032990 46 18410860961981716203
12035759 4 18044406939706129196
12382932 28 18412544292808732155
12954195 1 18056784043710991612
13027679 85 18413106160757656673
13132413 78 18411703222337865677
13140716 1 18410856516695846530
15196674 1 18410856563935068682
15536298 74 18343584057792286218
16945 1 18344145894942723227
193761 8 17690280408870786507
19868273 325 18410011030903263919
200 152 18060128873915336927
20510252 161 18198339568163594288
20511035 2 17836930366337898854
20559304 39 18193842758679097327
20588541 1 18410292510174779462
21029758 11 18341887502850156137
21029758 27 18261684752148081367
21267235 1 18410865360028415690
21501502 16 18122348973920404802
221490 88 18119813770679695715
2334 1 18410855494498845930
23402539 116 18342165653142722646
23463225 33 18409167714233014870
23557571 272 18342184315134112166
23559900 14 18268986502116678890
2748010 2 18411416215374699286
3071541 158 18262517112499332733
335352 9 18050568434842162998
34934 24 18411128139012214042
350125 39 17618230502855609730
353137 74 18191019002296921410
427121 178 15908584544510636577
5104073 3 18411136935131662954
537710 114 18408892857769103092
7364860 26 18125439967030175593
81228 2 18193290601962621322
8809292 202 18334299742594203922

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.69
2.87
0.72
0
1.62
0.02
-2.45
-0.03
0
0
0
0.3
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.325

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$