62465
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7022   -1.4426   -0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321    1.1566   -0.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.3586    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.0764    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -0.6818   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.6626    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -0.4179   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    0.8862   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -1.4035   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    1.9265    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.1212    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.6572   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.3914    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.7147   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    2.4800    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    2.9471    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -2.0337    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -1.5467   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   -1.7649   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4297    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -2.5886    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -2.9037    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    2.1099    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  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
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62465

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
9
12
10
7
4
5
8
11
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
23 0.45
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 0.08
8 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 3 5 6 7 8 10 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000F40100000009

>  <PUBCHEM_MMFF94_ENERGY>
37.7666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18338229341538307304
13380535 76 18197494030562879255
161256 15 18051699037743404132
16945 1 18338516322584229868
193761 8 18267020737764917269
20588541 1 18270121188724489620
20645476 183 17824847558419900966
20645477 70 17760357091452732663
20871998 184 18201720647828393670
20871998 22 18268440194539134774
21040471 1 18267864982279951628
21501502 16 18338239382955781821
23552423 10 18261674869602406588
23559900 14 18269551655699487902
241688 4 18409163350388058321
2748010 2 18341042029626406620
3312278 4 18409733945942208066
68250623 7 18263937685669738768

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.09
2.22
0.68
1.86
0.13
-0.03
1.78
-0.12
-0.91
-0.26
-0.08
0.1
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.655

>  <PUBCHEM_SHAPE_VOLUME>
125.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
