6292
  -OEChem-05052417323D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.1260   -2.0643    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.2377    0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    1.7999    0.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.0150    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    1.5323    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -0.5900    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -0.8872    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -0.1394   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.7415    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -0.1337    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656   -1.6258    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    2.7299    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -0.3861   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.0285   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -0.0151   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.3803    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.5066    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -1.3263   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -0.0001   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.0370    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -2.6669    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    2.7325   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    2.6829    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    3.6625    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -0.4871   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    2.0596   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    0.9739   -2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.1409   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -0.7841   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.4740    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937   -0.6987    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -2.1271   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.2341   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6292

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.24
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
4 0.12
5 0.45
6 0.09
7 0.54
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0000189400000002

> <PUBCHEM_MMFF94_ENERGY>
80.6809

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187081758912125419
11132069 177 18412262813858638545
11543360 7 15864073225647054443
12236239 1 17748827393527072218
12553582 1 18408608050272317073
13134695 92 15719393928050421926
13140716 1 18338801234046305345
13538477 17 17967537908296289778
13862211 1 18410285930849787267
14115302 16 17822296815754801786
14252887 29 17632302263147768726
14289901 80 15626221295279625835
14386348 63 17989210330187881518
15196674 1 18410572933306664777
15375358 24 17917709080696777237
15536298 74 18269833275724067457
15848700 24 18272085015291782581
16752209 62 18334293149882298755
16945 1 18411141303619622345
17804303 29 18410009966289340905
18186145 218 18114456855454909885
19141452 34 17704071832932784927
19862831 5 17967258597835266742
200 152 16732982007480800216
20028762 73 18057605572060939551
20233049 118 18260830405769636156
20279233 1 17775005682578088511
204376 136 15841259450403067878
20600515 1 18341610434204287136
20645476 183 17531257200421741435
20905425 154 18054229830190701606
21033648 29 17060044931049575219
21267235 1 18409736183736447803
22854114 59 16415476056244939786
23184049 29 18121777506751735259
232386 152 18335701667132044780
2334 1 18122343747056124793
23402539 116 18343293765036590630
23532345 42 18343860035105168184
23557571 272 18130514020124711276
23559900 14 18342743966847977766
2748010 2 18193553591896137361
296302 2 15697997457163811523
3286 77 18261385715313841591
335352 9 18410854352823373117
4340502 62 15123507042925299319
43471831 8 18262794051838169842
474 4 13685140229615721066
5104073 3 18268153226989823771
5902787 121 18410291453660446993
69090 78 17346590893947527719
7364860 26 18055916734378182272
7495541 125 17749682895283329921
77492 1 17676492713868770312
81228 2 18056781848118196000
8272917 22 14548750473124911677
9709674 26 18122341547932519131

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
8.35
1.87
1.25
1.67
0.87
0.49
-2.25
-0.28
0.94
-0.2
-1.57
-0.1
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.344

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$