739718
  -OEChem-05142413273D

 32 34  0     0  0  0  0  0  0999 V2000
    0.6541    2.3655    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    1.5331    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.0227    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -0.2235   -2.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3730    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.0238    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.8779    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    1.4289    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -0.1745    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    0.4395   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    2.8533   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -0.2905   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -2.0406    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.2441    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -0.7245   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -1.9653    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -0.4767   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -0.4302    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.5466    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    1.3881   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    3.0061    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    2.9348   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    3.6426   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -3.0168    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -0.1544    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -0.6594   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -2.8723    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -0.5691   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.4845    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -0.6916    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -0.3095   -3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.0933   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
739718

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.3
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.4
32 0.4
4 -0.9
5 0.12
6 0.36
7 0.18
8 0.63
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
000B498600000001

> <PUBCHEM_MMFF94_ENERGY>
73.1876

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18113898264935693379
10319926 262 18197191700095216762
11132069 177 18342741797557021203
11543360 7 15719674367855786579
12236239 1 17676487225027264074
12363563 72 18339927124994116663
12553582 1 18408325505790863955
12592029 89 14635138015066198880
13103583 49 17681876013467793699
13140716 1 18338801238277826193
13583140 156 17914587537574677890
13862211 1 18410005568491210795
14115302 16 17749111131413776507
14386348 63 17989210338835987758
15342168 16 15840124797431920208
15375358 24 17988922258304947423
15536298 74 18268989958858470657
15848700 24 18343578577250291463
16752209 62 18334287635407924387
16945 1 18410576158911415585
17357779 13 18272356586438081165
17804303 29 18412543232384294281
18186145 218 12757144680003406751
19049666 15 17558557911004047494
19141452 34 17846780749942335951
19862831 5 17675927607514972114
200 152 16660641843281104194
20028762 73 18057326309045250727
20279233 1 17846782913946340031
20510252 161 18272086037589250297
21033648 29 17131538475458943250
21065201 7 18341049606259946618
21267235 1 18336834173300391203
22854114 59 16558747927534618970
2297311 6 18341341036775586102
23184049 29 18337668719346741377
232386 152 18335137617698780582
2334 1 18050004686604813169
23366157 5 17898287466028277397
23402539 116 18412535509758938919
23557571 272 18201444627718624500
23559900 14 18198909106971543478
23598291 2 17242172353653576224
2748010 2 18194677292769057969
335352 9 18410290303395221349
474 4 16951986152838862028
5104073 3 18268717293635047371
573450 72 18187919530726692226
5902787 121 18337669827326646747
7364860 26 18055917851027377273
77492 1 17604152536778884664
81228 2 18269855137170764761
8272917 22 14548753775886229511
9709674 26 18199753544327907758

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
8.62
2.12
1.16
1.77
1.27
-0.31
-3.39
0.33
-2.45
0.11
1.54
-0.15
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.175

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$