3559861
  -OEChem-03252316473D

 41 43  0     1  0  0  0  0  0999 V2000
    0.6552    0.5754   -1.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    0.5280   -2.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    0.4660    0.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2385   -1.0248    0.6303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1892    1.0528    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.0678    0.5768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3441    0.8858    0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7149    0.1292   -1.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5829   -1.3128   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.0115    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -1.4098   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -1.8966    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.2673    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    2.4431   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.1101    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6842    0.1055   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -2.9986    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.1331    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.1190    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    0.5553    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    1.1352    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    1.9018   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -1.6190   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.1170    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.0777    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    0.2742   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -1.7823   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -1.8505   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -0.7268    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    3.1773    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7910    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    2.4319   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.4636   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    1.1553    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    0.6831    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    2.1358    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.5997   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -0.2735    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    1.0661   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -3.3232    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -3.6008    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3559861

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
13
15
3
7
9
8
12
4
11
10
16
6
5
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 0.14
12 -0.28
17 -0.3
2 -0.68
3 0.28
33 0.4
4 0.14
40 0.15
41 0.15
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 13 15 16 hydrophobe
5 3 4 6 9 10 rings
8 1 3 4 5 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
003651B500000001

> <PUBCHEM_MMFF94_ENERGY>
57.5042

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18264796331669248131
10863032 1 18272093850039620971
10948715 1 18272094928065817297
11578080 2 17124182652380460720
12423570 1 12085198313675571064
12491281 212 17846504767553069746
12808571 1 18131354093909775634
13024252 1 13913416439537167764
13140716 1 18265887146272988680
13380535 21 18265062512325179404
13538477 17 17774706649933152029
13898156 1 17271974646178303783
14142880 1 17468468665600137156
14614273 12 17900802053747660788
14617773 55 18057589052930176007
14787075 74 17983009239864435227
14817 1 15430589559420950415
15309172 13 18334297565082142955
15490181 7 17968918860556875202
15775835 57 18060424586149354273
15852999 172 17690511603081776080
15906896 17 17987804149474307887
16945 1 18336548205180967611
17844478 74 17821730498668287812
18175812 5 17603871100145805745
18186145 218 18342745095754606132
19422 9 17917713478669454665
20510252 161 17402614542062103480
21061003 4 18118406129112057010
21501502 16 18194396912935148346
21524375 3 18202002139926892545
22112679 90 17272540907519848727
23236772 104 17917423220737766521
23419403 2 12831729136334794550
23559900 14 18412547618500724478
2748010 2 18264215870801890018
276578 36 18341626905224213904
296302 2 16877949321447513413
298252 57 16917073247909218581
430814 3 17846219899715699587
4340502 62 18338230578889789339
44249140 249 17824820036148038167
5337951 7 18343591745904786066
54276843 12 17988076660933042226
568465 68 18188214182446880290
633830 44 18201452349932828541
77492 1 17846210038460465689
81228 2 17754171204395077658
8272917 22 18268434525598808257
9981440 41 16910277355843908608
9999458 23 18338533940592728249

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.72
2.33
1.43
0.94
1.11
-0.41
-1.88
0.71
-0.88
0.6
1.01
-0.18
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.623

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$