5355414
 OpenBabel05082101313D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.0201    0.9629   -0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.7947   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    1.3426    0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.1924    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.1751    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.3053    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -0.5832    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    0.7175   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    0.7155   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    0.4998    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -1.1874   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -2.1924    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.2876    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733   -1.0467    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.7227   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    1.5508   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -1.0784    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.5930   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -2.2398   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  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>
5355414

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 0.71
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.43
3 -0.57
4 0.09
5 -0.15
6 -0.11
7 -0.15
8 -0.01
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B79600000003

>  <PUBCHEM_MMFF94_ENERGY>
18.7347

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410006650121264885
11062470 55 11527946751053350363
12032990 46 18334019419048114379
12932764 1 17560797787835681120
13296908 3 18409730681260595962
14144814 61 18259981569960741369
14325111 11 18410574006731821649
18186145 218 18186235121593619169
190213 19 17530965799764585935
1986462 14 18259705579820966847
20201158 50 18341898446100116646
20279233 1 18409166640438307002
20645477 70 18272087175760936358
20871998 22 17986962843302284718
22485316 2 18334573521448176498
23402539 116 18059566963396651301
3248919 1 17530966937820175526
57812782 119 18412542110970503430
93112 12 18408886239161157366

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.25
1.27
0.64
2.04
0.02
-0.01
1.02
0.25
0.42
-0.03
-0.01
0
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.217

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
