70288560
  -OEChem-04232419293D

 25 26  0     1  0  0  0  0  0999 V2000
   -2.7836   -2.4933    0.2750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2638   -1.5191   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527   -0.1234    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.6620   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1984    0.1100    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0229    1.5939    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.5065   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.5045    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.7626   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    1.6308   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.9074    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.4858   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    0.2168    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    0.1045    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.6335   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.3281    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    2.1746   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.1086    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171   -1.6382   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    2.6253   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    2.3730   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -1.9239   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.5022   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -0.3428    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    1.0837    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70288560

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
4
6
2
9
3
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.14
14 0.14
15 0.1
16 0.1
17 0.1
18 0.1
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.5
3 -0.57
4 -0.07
5 -0.1
6 -0.2
7 -0.03
8 0.72
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043084B000000001

> <PUBCHEM_MMFF94_ENERGY>
32.0087

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412819188112193288
11132069 177 18409725179618428033
11769659 78 18334853973721328923
12032990 46 18335707152269511833
12119455 92 17346595245129115677
12251169 10 18413389843078337257
124424 183 17988921167293667857
12500047 106 18335128744423110085
12932764 1 17313371344779123821
13296908 3 18263362649825870779
13581323 91 18410293596806955636
14115302 16 18186809092717900437
14144814 61 18336543815898392952
14252887 29 18130509648143208050
14965852 173 18409447015824145107
15219456 202 18129662993523578588
15653759 3 18412543214972342392
16945 1 18335129865541319573
17804303 29 18411142419825738213
17834074 16 18411421695826808914
18186145 218 16370999775851250917
19141452 34 18342177786910584815
19422 9 18188776166000868068
200 152 17632283580514843493
20201158 50 18343019969466692734
20279233 1 18343302552692626390
20281407 28 18410862057556676570
20281475 54 18334293167478918718
20361792 2 16660639678485777060
20510252 161 18271242703691782569
20871998 184 18271807968663958583
21501502 16 18338238300592420236
22445834 79 18114174199045675475
22485316 2 18259980466433779506
23402539 116 18271516542786008797
23463225 33 18408324401604220293
23559900 14 18340199799498688792
2748010 2 18337386170722847013
42 15 18410294704982247537
43471831 8 18115304445660362427
449060 23 18259981600057349154
474 4 13613943557271275082
5104073 3 18339641251722774656
57812782 119 18343016683647860725
69090 78 18272645753743358391
7364860 26 18338518676532711572
8809292 202 18334860545174461203
9709674 26 18342177760639731790

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
7.53
1.95
0.73
2.88
0.6
0.01
1.9
-0.86
-1.04
0.03
0.19
0.02
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.99

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$