5478986
 OpenBabel05082101313D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.1961   -1.5597    0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.7541    0.2384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0046    0.3414    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    1.4719   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    1.2357    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -0.9391   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -0.3976    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.8495    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.3252   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -0.4309   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    1.4315    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.8205   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    1.7694   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    2.3717   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    2.2369    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.6534   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   -0.1101    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    1.5465    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -2.3117   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -0.7291   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5478986

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
5
7
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
15 0.15
16 0.15
17 0.06
18 0.15
19 0.15
2 0.2
20 0.15
3 -0.14
5 -0.15
6 -0.15
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00539A4A00000008

>  <PUBCHEM_MMFF94_ENERGY>
31.1409

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17095793400096139296
12897270 3 18193560188348758172
12932764 1 18059296573123740041
14128692 85 18411983546521537194
14325111 11 18413387622817622145
15310529 11 18114185284572634829
15775835 57 18341902904138922465
16945 1 18268427026258744769
18185500 45 18339637974630987406
20645464 45 16845287267555630018
20653085 51 17531514409202235405
207724 885 18263083206279091866
21040471 1 18201444636108060001
23552423 10 18335419088343698062
2748010 2 17187854116903973021
29004967 10 16805600390913792984
3248919 1 18041835224573006177
369184 2 17489576862127614635
5084963 1 18409163281816073081
7364860 26 18272372009860813060
8030462 33 18340767155940369061

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.85
1.61
0.82
0.05
0.12
-0.09
0.21
0.03
-0.28
-0.11
-0.22
-0.13
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.502

>  <PUBCHEM_SHAPE_VOLUME>
115

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
