66166
  -OEChem-05122415183D

 36 37  0     0  0  0  0  0  0999 V2000
    4.7597    1.7605    0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    2.1723    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -1.2398   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -2.3926    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.4122   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.3037   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -1.9147   -1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -3.2553    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6091   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.3689    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.7611    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.2011   -1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.3504   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.2121    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601   -0.0197    0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    0.6421   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    1.0360    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    1.3486    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -3.0780    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -1.9919    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.5519   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.1988   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -2.5583   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.9977    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -3.8056   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -2.6632    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.8747   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    0.2775    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.5661    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.7261   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    2.1719   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.7578    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -0.2684    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    0.7450   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    2.4496   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    2.5797    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 36  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
2 -0.53
27 0.15
28 0.15
29 0.15
3 0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
36 0.45
5 -0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 7 hydrophobe
1 8 hydrophobe
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001027600000001

> <PUBCHEM_MMFF94_ENERGY>
67.0914

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17560796598409763521
11640471 11 18342168938702786177
12403259 327 15936702492543382945
12491281 212 18202278126119969626
12633257 1 16225774029281269912
12788726 201 17901960960104204742
12892183 10 16298661685825736520
13571099 52 18337394838051187887
13583140 156 17022900194137252681
13764800 53 18200325431865366962
14142880 1 18337101392800449341
14178342 30 18043236041658898178
14787075 74 18272090535142396723
15309172 13 18186516579395676935
15342168 16 18334301954734405101
15375462 189 8214134196506803844
15534591 1 18341891926297368390
15775835 57 18341890775151304360
15906896 17 18340203119355622767
16945 1 18115301164141564326
1741750 31 18411418453363585024
1813 80 17408247958374999302
18186145 218 18337389335886929959
18981168 100 18125752108089275438
19765921 60 18271239422610509771
20157964 124 18046620106838034941
20361792 2 9079106739856541265
204376 136 18334575724565718563
20510252 161 18122065565939736594
20645476 183 18411978095865140780
21524375 3 18343016662167691047
21713013 43 13110952124522807353
21731228 192 18187366523459134499
21731516 1 8862939463716776932
2255824 54 17981612563554830639
23184049 59 18040712533149236356
23402539 116 17489575762895860484
23419403 2 17476346675356079287
23557571 272 16773506784913154685
23558518 356 18187932836457059346
23559900 14 17275383210367120944
283562 15 17828479503309806810
298252 57 17703781505495616639
305870 269 18263924341348696971
394222 165 18126001564522618835
4028521 119 17632577149565954752
4340502 62 18335992961411530521
474 4 18339360747588013665
5104073 3 18042673083432281152
6333272 397 18335707122136188667
633830 44 18270117903264386487
6992083 37 17749667506004025830
7364860 26 17557141709894499735
7832392 63 18334857264367962628
81228 2 17900277582153640883
9981440 41 17988348378045159194

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.78
2.62
1.34
2.15
1.86
0.23
-6.17
-0.82
-1.17
-0.41
-0.21
0.21
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.673

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$