71228
  -OEChem-04262403573D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.2390    2.7844   -0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    2.2188    0.4623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    0.4501   -0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.0206    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.8690   -0.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -2.2805    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -0.7425   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.9649    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -2.0066   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.6889   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    1.7032   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.3345    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.3642    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -2.5097   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -0.4783    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -0.6622    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    1.3088   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -0.7447    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    1.2264   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603    0.1996    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.0273   -1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    2.6939   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -3.8757   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -3.3226   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -2.9776   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -1.7868   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    0.3559    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.1511    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.0059    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.3279    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    2.0929   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -1.5241    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    1.9554   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.1384    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  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 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.12
11 0.57
12 0.57
13 0.12
14 0.18
15 0.3
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.27
3 -0.24
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.42
5 0.3
6 -0.71
7 0.06
8 0.35
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001163C00000001

> <PUBCHEM_MMFF94_ENERGY>
87.8192

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18196654218612518824
10608611 8 18263082128648586309
10967382 1 18410856538196627725
10980938 120 18408892862032376221
11132069 177 18343012307276678754
11578080 2 16911673456512454769
11680986 33 18336551490952287719
12011746 2 18337956667050008038
12382932 28 18411982481026743568
12592029 89 18338244846570855595
12633257 1 18114475504324248475
13140716 1 18338509846089941962
13583140 156 17241586403775848858
14026960 21 18408608080041559009
14178342 30 17762604488976946760
14223421 5 18264489490220047709
14790565 3 17974300008071703876
15196674 1 18409167744192122025
15219456 202 18334298639319929857
15309172 13 18341618139544005273
15375358 24 18335136441442133409
16945 1 18340763750347872854
19591789 44 18411143571014435542
20261772 1 18339365278551768050
204376 136 18342739662520477184
20645477 70 18337104571650936373
22182313 1 18123460580286986350
23184049 59 18410572872770752232
2334 1 18194679495860414678
23463225 33 18333452066368300580
23558518 356 17400926791518405236
23559900 14 18119243969825838074
2748010 2 17835511631724855174
350125 39 17907864251250562161
44154327 71 18409453617521396412
484985 159 14788509738423816554
495365 180 18198886059908332241
5104073 3 18334581248131396169
58807428 26 18338781399845374842
6438718 38 17700980108681652390
7064713 232 18273491286358217691
7364860 26 18340774736478544639
7832392 63 18340487897425258894
81228 2 17401219875970681753
84936 31 17488464070329441870
9709674 26 18335145250404447731

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
6.79
2.94
0.91
2.07
0.6
0.06
-1.56
2.16
-1.13
-0.67
0.12
0.11
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.308

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$