78903
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.1482    0.5253   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.1363    1.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    0.0280   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.7701    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.2717   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4861    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.0109   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.7570    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -1.4151   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.3752    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -2.5901    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.9391   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    0.5349    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    1.8511    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    1.3161   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.3328   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.5558    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1125    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    0.2678   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -1.0857   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.8319    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    0.4815    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -3.6323    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    0.4022   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034    2.0055   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    0.8163    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  3  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78903

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
11
1
10
7
9
5
6
2
4
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.66
11 -0.18
12 0.06
2 -0.57
23 0.18
3 0.48
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001343700000001

>  <PUBCHEM_MMFF94_ENERGY>
18.5249

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18336542694748755695
10219947 1 18040992908456154709
12138202 97 18130223886372378910
12423570 1 11502523108608851982
12932764 1 18058443219484302365
14993402 34 18041274460636671455
15775835 57 18342449335800766311
16945 1 17203614769842505952
18186145 218 18202294579891845388
20653085 51 15913059758240068160
21040471 1 18409450310106434614
21930827 45 18270681003541831714
23419403 2 11003962270113387446
23559900 14 18273224106214121484
2748010 2 17128732702558782104
276578 36 18410293575506082043
5084963 1 18060136569847780621
528862 383 18189322477446637978
528886 8 18187938239335143236
59915604 170 16988272170510371121
63268167 104 17275388685464272360
68419 9 17534905487497905222
81228 2 17979637067324108555

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.21
1.6
1.29
1.54
1.55
0.03
-1.92
-0.29
0.25
0.2
-0.44
-0.21
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.851

>  <PUBCHEM_SHAPE_VOLUME>
135.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
