9995236
  -OEChem-09052306113D

 27 29  0     0  0  0  0  0  0999 V2000
   -4.9756    1.2537    0.2923 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -2.3933   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    1.9735    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.2696    0.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.1633   -0.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141   -0.1780    1.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -0.1428   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    0.7231   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609    0.6670    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    2.0176   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -1.5420   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    0.4177   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    0.1453    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -2.0780    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -1.2454    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    0.2928   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.0017   -1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -0.0159    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    2.9692   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.7825    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -3.1562    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -1.6996    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.4133   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.1196   -2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996   -1.8853   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -0.0771    2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -0.3932    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9995236

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 -0.3
11 0.08
12 0.36
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.72
19 0.15
2 -0.53
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.4
27 0.4
3 0.03
4 -0.62
5 -0.62
6 -0.9
8 -0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
27

> <PUBCHEM_CONFORMER_ID>
009883E400000002

> <PUBCHEM_MMFF94_ENERGY>
45.8159

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.837

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18259701224850937075
10366900 7 17131844152919244500
11132069 177 18342460335423033797
11370993 70 15985105210685110055
11646440 116 18059868255568912937
12119455 92 16988841661867763309
12236239 1 17749394767191345892
12346177 29 18201716297443247767
12403814 3 17458344131051091693
12553582 1 18335707169000988127
12592029 89 18041566840989027427
12633257 1 18200856449190545824
12670545 47 17275107275260126620
13140716 1 18339083808534903497
13538477 17 18114466742242713454
13544592 145 17988373576116800070
13581323 91 18409727365841177596
13760787 5 17385723608091323983
13862211 1 18410571817021550959
14115302 16 18260555540673812660
14386348 63 17846506928301414918
15219456 202 17489588974104194236
15375358 24 17989203754629867925
15375462 189 17967530190050038072
16752209 62 18408037420748565415
16945 1 18410860949592413757
17804303 29 18341054098695426977
1813 80 16951403209981553778
19049666 15 17630900300207799516
19422 9 17603870052147489739
200 152 16443060591188672756
20028762 73 17985837166845414423
20279233 1 17775853414543140302
20510252 161 18200879482631077624
20600515 1 18341606044563354152
20645476 183 17604726588838086151
22182313 1 18046633300655236733
23184049 29 17978507868876899855
232386 152 18335416928228173958
2334 1 18051134988885049005
23366157 5 17826796137811679629
23402539 116 18342734117791629365
23463225 33 18260829284677819631
23557571 272 18059299854373545055
23559900 14 18272098188605417252
2748010 2 18195244653685618837
350125 39 17906463121175591157
4072396 5 18262792970049119257
43471831 8 18335983060642183059
465052 167 17749968742610614059
495365 180 17131827621279028830
5104073 3 18337112375237625457
58807428 26 18337391543948948515
5902787 121 18338234993557253568
69090 78 17418371389769999007
77492 1 17748830721899944804
81228 2 17986976075374187993
8272917 22 16733547109186424441
90316 7 18261387828037389581

> <PUBCHEM_SHAPE_MULTIPOLES>
350.58
8.37
1.94
1.13
0.65
0.54
-0.1
-0.75
-1.34
-1.94
0.04
1.71
-0.02
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.249

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
