79409
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.8582    0.3182    1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    0.8416   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -0.4779   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    0.3621    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.3889   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.9110    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.9515    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.0545   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    0.2529    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    2.3989    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.0003   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -1.0884    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    0.4002   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.6887    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.9443   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    1.4067    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -0.0218    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -1.2294   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -0.4094   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.3622    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -2.0646    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.5662   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.5423   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.0256    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    1.0917   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    2.8622    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    2.5536    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    2.9775   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    2.0391   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.6901    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.9773   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -2.7356    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -1.4120   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79409

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.28
5 0.28
6 0.7
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 7 8 hydrophobe
6 1 2 3 4 5 6 rings
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001363100000003

>  <PUBCHEM_MMFF94_ENERGY>
56.0922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410570708418731450
11578080 2 17701793584083218089
11769659 78 18341891952209642463
13296908 3 18412544344390427107
13299463 15 17676482800762465310
13581323 91 15913325788588189668
14115302 16 18259991478455659079
14943859 89 12468641620694086125
14993402 34 18131913771314473397
15375462 189 18410300228268115883
15906896 17 17841711807584757473
16945 1 18334299798396824808
18186145 218 11530477822525452074
18534176 82 16153718651445869352
18619055 16 18335697230499607575
19422 9 18272942621645376974
200 152 18408600336358040046
20201158 50 18113337496546038138
20279233 1 17530686511058182306
20281407 28 18335138704283185020
20361792 2 18131058346783302708
20645477 70 18335416837781140518
20653085 51 8358263652326918761
20871999 31 17676762163116809727
22485316 2 18410289228846197654
23402539 116 16153698843299410174
23402655 69 18114181908670194804
23463225 33 18343304738604185294
23557571 272 17988360352598408256
23559900 14 18335413565785752522
25610 137 18409735079629009836
2748010 2 16677548256160914322
296302 2 17022908973097612118
3312278 4 18410014342402053555
465052 167 18059297694648781655
57812782 119 16877942741773874214
77492 1 18060709389562084832
81228 2 18057051215524031585
83771 10 18408325492631421395

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.32
1.83
1.03
0.47
0.18
0
-2.18
-0.97
0.23
0.31
-0.49
0.09
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
621.918

>  <PUBCHEM_SHAPE_VOLUME>
168

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
