520300
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2688    1.1229    0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.1628    0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.0744   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.0627    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    1.3014   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -1.3310    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    0.0095   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    0.1094    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -1.0611   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.8241   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.9917   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.2234    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.1911    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    1.8767   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    1.8821    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -1.6892   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -2.1168    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.3330   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -0.7907   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.9079    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520300

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.7
5 0.06
6 0.25
7 0.39
8 0.51
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007F06C00000004

>  <PUBCHEM_MMFF94_ENERGY>
12.5642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338795744650767887
12932764 1 17346597503791101279
14128692 85 18413390921225872446
14325111 11 18410856594084112380
16945 1 18267868456945105530
18185500 45 18411698759803242499
20653091 64 18187362155582714290
21040471 1 18337676437603100972
23552423 10 18335423443466910022
29004967 10 17968101884641224392
5084963 1 18041833021122972925

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.7
1.5
0.69
0.93
0.04
-0.02
0.22
0
-0.16
-0.04
0
-0.04
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.468

>  <PUBCHEM_SHAPE_VOLUME>
102.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
