53423848
 OpenBabel05082101323D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9849    0.5537    0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.9659    0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    1.5593   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.7978    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.4424   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.1509    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.0255    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    0.6146   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    1.3911   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -0.0170    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.9058   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -1.9528    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.9107    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -2.1870   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    0.2853    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    1.6680   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.0510   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    2.2941   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.7650   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.2635   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.3250   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53423848

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.42
11 0.06
18 0.15
2 -0.62
3 -0.62
4 0.17
5 0.17
6 0.4
7 0.14
8 0.14
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
7

>  <PUBCHEM_CONFORMER_ID>
032F2EE800000005

>  <PUBCHEM_MMFF94_ENERGY>
31.2101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339070613862217376
12032990 46 18410020939830646203
12716758 59 18337955593012752130
12932764 1 17313098661716421812
14128692 85 18189345725914317308
14325111 11 18411980230585413985
15219456 202 18202565103202864146
16945 1 18334575715807076253
193761 8 17976260467336384109
20201158 50 18130792200919482854
20645464 45 18272078392715910880
20645476 183 17386020454561288838
20715346 28 18202285848360469498
20871998 184 18271809085355539895
20871998 22 18194976359388916395
21040471 1 18263642857618508413
21501502 16 18119812658055955349
23235685 24 18337666430308325757
23402655 69 18048857634533405261
23552423 10 18042126620839781006
23559900 14 18412267199743168374
2748010 2 18264767851535152013
29004967 10 17704355489409574472
369184 2 16487253270269570913
6333449 129 18413101784016917135

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.7
1.65
0.76
1.19
0.36
0.02
0.38
0.19
-0.85
0.01
0.41
0.04
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.394

>  <PUBCHEM_SHAPE_VOLUME>
122.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
