878308
  -OEChem-04242417573D

 32 34  0     0  0  0  0  0  0999 V2000
    7.0817   -0.5917    0.0134 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.8735    0.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441    0.3495   -0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.1378    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.0959   -0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.6111    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.4686   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -1.8727    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -1.0158   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    0.8349    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -0.4315    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    1.7373   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    1.9187   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.0275    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.2147   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.8848    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.4277   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611    0.7677    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -1.5448   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.4471   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -1.5106    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -2.9082    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -1.3523   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342   -1.0557   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.2898    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739    2.5847   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    2.9124   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.9428   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.8561    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -2.2889   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    1.6307    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -2.4976   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
878308

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.54
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.18
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.55
6 0.08
7 0.08
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 15 16 17 18 19 20 rings
6 2 3 6 7 8 9 rings
6 6 7 10 11 12 13 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>
000D66E400000001

> <PUBCHEM_MMFF94_ENERGY>
67.4027

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270950337658639248
10595046 47 18260270737836010148
10835480 77 18411691093345544412
10968037 39 18408042913689886231
11315181 36 18412266133573368648
11524674 6 16988843895198471647
12107183 9 17542780915672794786
12236239 1 17458625597210923082
12516196 113 18130785663894725800
12616971 3 15195277647216996296
12760667 363 18342459248975811947
13167823 11 18335980891925966762
13288520 33 18410575089490932669
13402501 40 18412827992721335982
13685833 64 18337113462275813843
13740256 8 18411420634901081217
13911882 115 18060428984539075262
1420 363 18343586243977924334
14251764 18 18130512998586775873
14386348 63 18413389834456676182
14508225 48 18261945332768871781
15196674 1 18411419492434447222
15352361 1 18410856572672462493
15961568 22 17604430825165228204
17844677 252 18412832386678621208
17857418 61 18335417950425388554
18681886 176 18409166632855960488
18927931 339 18408891737136235679
19141452 34 18200877378814358207
19489759 90 17967250883963103303
200 152 17989485208105387865
20261772 1 17846494859396139438
20374829 77 18334010601306058907
20645477 70 18201440225556624382
21033648 29 17346019100503301136
21054139 6 17894066312567539618
21236236 1 18341895152377119785
21267235 1 18410580595116701698
21623969 137 17775569723986076702
221490 88 18337113474511810712
2215653 11 18341040870459802141
2297311 6 18413113844396042644
23198884 109 15213017146307533815
23402539 116 18114178635651875030
23522609 53 18123783990766082721
23557571 272 18411420566382552044
23559900 14 18408878568423841993
239999 70 18342741810927512190
26918003 58 18342174449499157448
2871803 45 18334292063319006306
3004659 81 18187081763370428056
314194 84 18060414728998917334
329604 57 18410296921618070796
335352 9 18409164403746991093
3545911 37 18410855439154563244
4073 2 18259708912821181346
4214541 1 18410012104671630589
4325135 7 18334017216030539764
474229 33 18341895190841999486
5104073 3 18200871765244221010
5283173 99 18261949639798129876
542803 24 13039183715154005722
559249 180 18334009458897622595
59682541 35 18202270413403250650
59755656 215 18410859833138846006
67856867 119 18114750446687837548
7062679 117 18335141981485715134
7495541 125 18131347540343758552
77779 3 18411138009258348012
9709674 26 18262522609878071555

> <PUBCHEM_SHAPE_MULTIPOLES>
390.87
15.31
1.97
0.69
10.15
0.14
0
-6.22
-0.47
-1.38
0.07
-0.08
-0.04
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.211

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$