30915
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7177    1.1446   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    1.2216   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -1.2055   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.0310   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -0.0149   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -1.1610   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.0655    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199   -0.0258    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.2327    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -2.1327   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    2.1383    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.4783    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    0.4811   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -1.0506   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.8107   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.8109    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.9944    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30915

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.15
12 0.15
2 -0.62
3 -0.62
4 0.4
5 0.17
6 0.16
7 0.42
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000078C300000002

>  <PUBCHEM_MMFF94_ENERGY>
24.92

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411422812839792903
12032990 46 18408892827952459595
12897270 3 18409449167618565236
12932764 1 17346591997600849272
14325111 11 18410855447385840609
16945 1 18410573980914525607
193761 8 17545883093251865543
20201158 50 18342177726422340134
21040471 1 18410575071804583268
23235685 24 18411414025210163213
23402655 69 18195226842963073901
23552423 10 18260550039100345998
2748010 2 18337951310867041550
29004967 10 15574710300667804904
369184 2 18411698785551947267
5084963 1 18270960146271984632

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.73
1.39
0.59
0.34
0.02
0
-0.36
0
-0.36
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.549

>  <PUBCHEM_SHAPE_VOLUME>
109.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
