8419
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.6690    1.5552   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -1.1641   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.1334    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.6464   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -0.7186   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.1687   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.0901   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.6399   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.1962    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.6310    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    2.0625    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.3015    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    2.1559   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -2.7046   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -1.9319    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.7214    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.8144    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    3.1509    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    1.6604    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.3458    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -0.6620    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -1.0353    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  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
 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>
8419

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.28
13 0.15
14 0.15
15 0.15
16 0.06
2 -0.36
3 -0.57
4 0.08
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000020E300000004

>  <PUBCHEM_MMFF94_ENERGY>
52.0232

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187649037907705562
10219947 1 18341329972665693831
12032990 46 18194688059777789718
12251169 10 18411410713790443242
12423570 1 8141531111489207380
13380535 21 18265064697941254710
13380535 76 18267301113213812127
13922767 16 18339074887492021577
14325111 11 18410859884540692581
14344429 50 18409455764878392006
14897335 6 18269550701314473365
161256 15 18334575715823056628
16945 1 18340487751153901239
193761 8 18194403522346803270
20511035 2 18335994171606189022
20645477 70 18411135827805475503
20871998 22 18124883360754207958
21040471 1 18266185117512129749
21501502 16 18268986655991631599
21501925 9 18410567379813685283
2297311 6 18124877851255841314
2334 1 18266180723934860527
23552423 10 18116438222399646942
241688 4 17548711676871522170
2748010 2 18337118980770667015
5084963 1 18201157650714506987
528862 383 18335978748536702600
53812653 166 18269558393690883064
58734985 188 18341323410409223080
7364860 26 18272374187277129604

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.82
1.97
0.74
2.66
0.35
-0.04
0.07
-1.07
-1.47
-0.14
-0.25
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.627

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
