448537
 OpenBabel05082101313D

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.9851   -0.2656    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    0.2659    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    0.5203    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.5204    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    1.9783    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218   -1.9784    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    0.3123    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3121    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.4949   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894   -2.4961   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    0.2174   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -0.2187   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.2193    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.2178    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.0217   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.0229   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    0.0238    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -0.0221    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.0750    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    0.0753    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    2.1323    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    2.5980    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -2.5977    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -2.1319    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.5161   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    3.5202   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    1.8887   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -3.5214   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -1.8902   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.5182   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.2890   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.2915   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    0.2951    2.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -0.2926    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.0550   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    0.0519   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -0.0499    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.0537    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.3089    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2972    0.3097   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
448537

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
3 -0.17
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.17
40 0.45
5 0.14
6 0.14
7 0.03
8 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 10 hydrophobe
1 2 donor
1 9 hydrophobe
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0006D81900000002

>  <PUBCHEM_MMFF94_ENERGY>
60.5543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18263079929398899741
10906281 52 18115605759428512553
11370993 70 15769775757999837654
124424 183 17676205788610235697
12670546 56 16415482614623071203
12788726 201 17677321715376780984
13140716 1 18266459995371471129
13760787 19 16588024627646868698
14341114 176 15936415532739811247
15848702 151 16845580781325697436
1601671 61 18336548231262248013
16752209 62 18261945259305631324
16945 1 18410855473013063779
1813 80 18340779181954819324
18186145 218 17918268761979658635
200 152 16877941633651420872
20600515 1 18272379714995439724
21267235 1 15936414416085237610
21285901 2 18341062804514846596
22182313 1 18266458689701413559
23175994 123 17967817145626772165
23184049 59 18411136973786159849
23402539 116 17560795541609833948
23557571 272 15502371197388588319
23559900 14 16773507876103918882
26918003 58 16950282914431681888
34797466 226 16515980197968916158
34934 24 18117001185760541020
351380 180 15841550781823256099
3545911 37 15698001842230436408
4072396 5 18334849489928517955
4214541 1 15841556262449439113
4340502 62 15482670190912480886
465052 167 18041010586910914355
474 4 17703788166952683873
59755656 215 18130509630356814255
633830 44 17632292393360278257
69090 78 16702301264883766926
7495541 125 17458918149029752433
77779 3 15719110262154950177
8272917 22 17313381180280787898

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.41
1.7
1.41
0
0
-0.04
0
-1.55
0
0.8
0
0
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
851.106

>  <PUBCHEM_SHAPE_VOLUME>
223.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
