5323650
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0882    0.7497   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -1.5439    0.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    0.7360   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.6121    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -0.2830    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -0.4654   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -0.1675   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.5250   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    0.8870    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.7245   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601    1.4791    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -1.2656    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.3447   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021    0.8413   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.4167    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -0.8659   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    1.9503    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    0.3599   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.5073    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5323650

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.57
3 -0.15
4 -0.15
5 -0.29
6 -0.14
7 0.14
8 0.71
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00513B8200000004

>  <PUBCHEM_MMFF94_ENERGY>
16.9078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17530682126012643525
12932764 1 17605277281065315441
14325111 11 18410856534139063117
170605 34 18409730681698354896
20201158 50 18261395567731370331
20279233 1 17749113296446325171
20645477 70 18338793412747738087
22485316 2 18410290320490655215
23402539 116 13479122536985408683
3248919 1 17489306313700653189

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.77
1.12
0.61
3.05
0.19
0
-0.38
0.18
-0.76
0.03
0.05
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.794

>  <PUBCHEM_SHAPE_VOLUME>
108.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
