5280536
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.4150    1.5658   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.9595   -0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -0.1648    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.4871    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.4716   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.6258   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -0.7957   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -1.7545    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -1.9087    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -0.3263    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.7300   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    2.2519    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.7513   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    1.6304   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -2.6341    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -2.9017    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -1.1509    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    1.5788   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    2.6402    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.5888    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    3.0935    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -1.9024   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    1.6445   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280536

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.28
13 0.5
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
23 0.06
3 -0.57
4 0.03
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0050931800000004

>  <PUBCHEM_MMFF94_ENERGY>
43.9161

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342173410317772224
12346645 44 18338518543103135235
12390115 104 18200052650145465865
12932764 1 17346588695034924694
13024252 1 12324230681397249951
13380535 21 18268720411163936447
13380535 76 18410291384956943886
14123255 52 18195530281453145249
14144814 61 18259980483713829962
14325111 11 18409448072792242862
14614273 12 18186794751922306535
14897335 6 18337668607545372117
15042514 8 18193279812937143819
15219456 202 18130234757003358838
15775835 57 18261675878714161696
16945 1 18341042021157849667
1741750 31 18270965639487897872
18186145 218 18268434542599206044
20300324 65 18271802462462864607
20510252 161 18343024401756833041
20645477 56 18412832365061093480
20671657 1 17907023872074238311
21501502 16 18338511928727333987
21524375 3 18409164372616323455
2306618 200 18201729473833102491
23402539 116 18341604962632074175
23557571 272 18059308620675973084
23559900 14 18340482396052440928
2748010 2 18265340508204560599
3071541 12 17836651816381830591
5104073 3 18407757028572995656
573450 72 18335125497949911650
6333449 129 18411135835656704221

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.9
1.99
0.68
7.53
0.21
0.03
2.04
0.22
-2.02
0.27
-0.08
0.1
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.67

>  <PUBCHEM_SHAPE_VOLUME>
143

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
