4133
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0480    0.2336    0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -2.1951   -0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    0.1313   -1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.1996   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.9881   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.4248   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.9506    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.4622    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    0.2746    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.1832   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.2245    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    2.3569   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -1.8678    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    2.4161    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.3039    0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -2.9016    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    1.0989    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.6991    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    0.2689    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4133

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 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>
4

>  <PUBCHEM_CONFORMER_ID>
0000102500000005

>  <PUBCHEM_MMFF94_ENERGY>
32.9772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341333374538099321
12716758 59 18342468001575783830
13024252 1 14129331871616377257
14325111 11 18411697647533456384
15219456 202 17846783983846435620
15310529 11 16588310539541041213
15775835 57 18410853231071868584
16945 1 18409739456279682309
20645464 45 18060419122882186784
20871998 184 18199750421633456271
21040471 1 18337962177371553869
23402539 116 18200857570066090391
23552423 10 18115599127582185247
2748010 2 18048328747437288173
29004967 10 16558756714752687969
369184 2 18201712959704863393
5084963 1 18200894888736290237

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.32
1.55
0.87
2.38
0.44
0.15
-0.69
-0.95
-0.81
0
0.56
-0.06
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.927

>  <PUBCHEM_SHAPE_VOLUME>
119.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
