12344
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0286   -1.0847    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    0.6247   -0.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    0.0549   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.5718    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.0385   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -1.4711   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    0.6636    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804    0.5426    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.0598    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.3808   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    1.6684    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.2953    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.0567   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    0.3276   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.8028   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -1.9339   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -1.8599    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.3617    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    0.3446   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    1.7575    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2214    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.6385    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -1.3924    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12344

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
23 0.5
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000303800000003

>  <PUBCHEM_MMFF94_ENERGY>
5.9016

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.457

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408887334499266965
12932764 1 18260257560301371977
14325111 11 18411417332118657859
14390081 3 12973877117830585319
18342897 55 16660360415364489146
190213 19 17676205766919212113
20201158 50 17561085791262876263
20279233 1 16702300152566228550
23552423 10 18266454502361662773
3248919 1 18336254712896240631

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.55
1.12
0.79
0.35
0.38
0.04
0.21
0.32
-0.54
-0.05
0.33
-0.03
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.371

>  <PUBCHEM_SHAPE_VOLUME>
111.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
