82654
  -OEChem-09222603373D

 28 29  0     0  0  0  0  0  0999 V2000
    1.7953    0.2089   -0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -0.1724    1.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -0.5412   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.7485    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -0.7060   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.3851   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.8354    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -1.6281   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    0.9134    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.6534   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -1.4460    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -0.1778    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -0.0788    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -0.2629   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -0.5737    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -0.1580   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.6916   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    2.8357    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -2.6284   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.8956    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    2.5072   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   -2.2950    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352   -0.0368    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -1.5034    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    0.2350    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -0.6960    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.2964   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    0.0654   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
27
26
9
21
8
22
29
7
11
28
25
10
16
12
30
13
4
19
17
23
20
15
2
3
14
24
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.71
14 -0.12
15 0.14
16 -0.3
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 4 5 6 7 10 rings
6 3 4 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000142DE00000001

> <PUBCHEM_MMFF94_ENERGY>
50.0116

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18413668015288552889
11046707 91 18408322202923797495
11132069 177 18343585131307010125
11543360 7 15719676566615155079
11578080 2 17750771381351139500
12119455 92 16415759704464624445
12236239 1 17894352172162091932
12251169 10 18273212010452254345
124424 183 18334010618981793863
12507557 5 14405177396037668683
13140716 1 18269844271415026897
13214271 11 18131067121855052229
13288520 33 18410577279396739534
13675066 3 17489587865934008164
13760787 5 17168145637322141318
13862211 1 18411415146508331687
14943859 89 9079117756416156381
15209294 21 17560253409927470825
15375462 189 17967809444581274288
15536298 74 18269274723880538480
15653759 3 18060697290828979722
16945 1 18341339933443731765
17804303 29 18272091616915109273
17834072 33 18186525431740005556
1813 80 17676778590928692070
18785283 64 17344610759880100864
19422 9 18114181900407346482
200 152 16588021295084529900
20281475 54 18113896091344624886
204376 136 15051730910741679876
20510252 161 18130228134021519481
21029758 27 18188218683989506493
21267235 1 18338247045678662743
21637258 2 16588308345366589347
22646028 1 18040433291624065358
22646028 28 18040713662757368250
22854114 59 16917348138785512422
2297311 6 18201452358712453124
23175994 123 16774085059199202920
232386 152 18338804519358566125
23366157 5 17972600162662437500
23402539 116 18273207600164290037
23532345 42 18343864432961788132
23557571 272 18059027081301295732
23559900 14 18128832845529086142
2838139 119 14260521128377281611
42 15 18411418401766117514
43471831 8 18336263427427757882
5104073 3 18269000945917330521
573450 72 18261106340249065040
7364860 26 18126005098922441900
77492 1 17894356557714143396

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.66
1.49
0.99
6.24
0.25
0.08
-2.75
1.22
-1.45
-0.04
1.11
-0.08
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.717

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$