5960065
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.5779   -1.0155   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.2754   -0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.0067    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    1.2448    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.1681    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -0.0591    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.3081    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.1047   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.1334   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -1.0145   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    0.2361   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.1573    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    2.1707    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -2.1488    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.7497    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    2.2720    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -2.0191   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.1827   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.8787   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -0.5340    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.1663    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    1.1465    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  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  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5960065

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
6
5
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.07
11 0.66
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
005AF18100000004

>  <PUBCHEM_MMFF94_ENERGY>
36.8815

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412824659689336896
11062470 55 18408323289271110935
11132069 177 18411135827035120997
12162725 195 18333453161785226300
12251169 10 18259982674025857514
12932764 1 17458907037374351142
13380535 76 18410293605439354451
14144814 61 18408887304249736778
14325111 11 18411420587666996927
14897335 6 18411416181046466447
17802600 8 18408878551275543308
18186145 218 18339086968939528783
18522853 276 18412542119782257072
190213 19 17703794721114903630
19050596 39 18408042926569461368
20201158 50 18343303656193285763
20279233 1 17632859728470177078
20528008 55 18411978061811338023
20645477 56 18338237064116735473
20645477 70 17346039948432999862
20871998 184 18201726197395943855
23402539 116 18336536192426544103
23557571 272 18202015316860209061
23559900 14 18270398283325512934
6333449 129 18412824685864958783
7364860 26 18197214750610258482
9709674 26 18411425007173247910

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.72
1.38
0.69
4.28
0.08
0.02
0.83
0.56
-0.6
-0.08
0.23
0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.325

>  <PUBCHEM_SHAPE_VOLUME>
133.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
