7165
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.7026   -0.7089    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.4804    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.1589    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.5941    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    1.2048   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.1211    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.4030    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.9709   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.3550    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -0.3090   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -0.1299   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.0748    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -1.5890    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    2.2075   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.9528    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    1.7850   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -2.3508    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -0.0839   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.8099   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.8614   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -0.4911   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7165

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.15
3 0.09
4 0.28
5 -0.15
6 -0.15
7 0.63
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001BFD00000003

>  <PUBCHEM_MMFF94_ENERGY>
25.8335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18340223924656648668
11206711 2 18335976506595279949
12032990 46 18336266859697035883
12716758 59 18335412491648283139
12897270 3 18408038528523002102
12932764 1 18335415776971216947
13024252 1 16877665660627854699
14325111 11 18334573508077692096
14993402 34 17530683208207252423
15219456 202 18270675488714231048
15775835 57 18114462245464753913
16945 1 18339069415714041211
20201158 50 18272369750170029798
20279233 1 18131626777531731358
20281407 28 18412829096548705402
20871999 31 17968092058167650919
23552423 10 18114739451185930643
23559900 14 18340764841839323634
2748010 2 18265887154398478273
369184 2 13686294673457954515
5084963 1 18408037420743303633
528716 315 18114192950904642014
7364860 26 18197498643526923776

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.75
1.37
0.8
3.36
0.06
-0.08
-0.7
-1.45
-0.59
0.12
0.38
0.07
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.796

>  <PUBCHEM_SHAPE_VOLUME>
124.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
