9473
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.7630    1.3074    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.0752    0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.0807   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    0.6363    1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    0.3222   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    0.6269   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.7336   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.1870   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.0679   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -1.6092   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    0.8773   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.2225    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.0489    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -0.8234    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    2.2617   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.7431   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843    1.9257   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    0.8046   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -2.6802   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.2494    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    0.3676    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.8429    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -0.4200    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.8440    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9473

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.42
12 0.56
13 0.66
14 0.06
15 0.15
16 0.15
19 0.15
2 -0.36
3 -0.43
4 -0.57
5 -0.14
6 0.08
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 acceptor
5 1 2 6 7 12 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000250100000007

>  <PUBCHEM_MMFF94_ENERGY>
33.6156

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410852161688315164
10498660 4 13613696051486451035
10857977 72 17822009796117548663
11471102 22 18335703827600827896
11769659 78 15719664390493472008
12032990 46 18261674775218757558
12251169 10 18410578422084938963
12491281 212 16630525163097266678
12500047 106 16444451391634909357
13296908 3 17894628128063590182
13549 16 11025784432114175603
13693222 15 18114184146327063251
13705890 14 11458717130797007329
13764800 53 14548746114308294227
14128692 85 13623540068592794669
14943859 89 15195570108350563743
15219456 202 18260823761465811293
15309172 13 18342735221629996142
15653759 3 17676485016833779717
15775835 57 16558754498813320691
16945 1 18271236136833986270
17834072 14 17749105647405086759
17844478 74 18259700077772720948
18175812 5 17967809431585654605
18186145 218 17775562052995027108
200 152 18201705276694179951
201361 129 17274549723896083954
20279233 1 18040429967303554151
20281407 28 17531250534558235699
20645477 70 18268411461039120183
20653085 51 14620512380139372226
20671657 53 14201400516626438951
20711983 171 15410894054565866340
20715346 28 18187918461169117652
21501925 9 17967537917081175663
22926399 65 13254800126766688843
232386 152 15791739602445147291
23402539 116 17458889471802065157
23559900 14 17023735720216777098
2748010 2 17837759046487538790
276578 36 16702031854480798647
305870 269 16629970919026743575
568465 68 18335145305674312627
57812782 119 18040150729988960923
63268167 104 18200861920614824852
76465 3 17385717036823347931
77492 1 17274811459039435637
9882013 296 18261961850452819195

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.05
1.37
1.19
1.14
0.14
0.04
0.72
2.65
-0.33
-0.17
0.72
-0.03
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
570.347

>  <PUBCHEM_SHAPE_VOLUME>
146

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
