71509640
  -OEChem-04262416543D

 28 29  0     0  0  0  0  0  0999 V2000
    6.5838   -1.1297    0.5944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -2.5928   -0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    1.6874    0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    1.2439    0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -0.6637    0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    1.4464    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.5122   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.2353   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.0894   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.3725   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    0.9645    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.9387   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -0.3473   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -0.9346    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    1.1313   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    0.7131    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -0.2676    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.7984   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.0989   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -2.1673   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.0169   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.6958    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -1.2133   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    2.4527    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.0004    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436    1.7167   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.8609   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    1.6315   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71509640

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.62
11 0.62
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 16 rings
6 8 14 15 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0443268800000002

> <PUBCHEM_MMFF94_ENERGY>
59.9843

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18265332987711440022
12107183 9 17759799248103754106
12236239 1 18187083966124193942
12616971 3 17748829639351863188
13167372 99 18411702049928013672
13167823 11 18408601496115670250
13214271 11 18272369797936786319
13533116 47 17240756229927085506
14251718 22 9079113362859791234
14341114 176 18408609158363173876
15196674 1 18410856602922044788
17834072 33 18335702767234568190
17844677 252 18338525230472820442
19050596 39 18408604772948526054
200 152 18342174496379878727
20281389 69 18334012787450083565
20645477 56 18410014312796218471
21065198 48 18335983168406170950
21267235 1 18408893940174870410
212847 35 18413108377377441424
23402539 116 18413101779590224262
23557571 272 18130517425717058199
23559900 14 18272091544064611462
245318 6 16883024882155588932
3004659 81 18409169901062309032
335352 9 18410292497305838693
34797466 226 17489037074859279612
351380 180 18408885152951156368
3545911 37 18412265004270938446
4073 2 17968663825942353082
4214541 1 18410573993746666998
474 4 17749676297918358836
5104073 3 18410293653005281192
542803 24 17676209086928795678
559249 180 18409163298996228003
59755656 215 18270687463600264102
59755656 520 17167582687184455139
67856867 119 18337389461074419284
7495541 125 17845931943992055162
77779 3 18410576214629958894
9709674 26 18410582798873469582
9965369 4 18337950100213882434
9971528 1 17748826345797853444

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
14.82
1.93
0.65
4.59
0.1
0
-0.6
-1.79
-0.71
0.08
0.24
0.01
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.341

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$