641298
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.7632   -1.9252   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.7828    0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.3839    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.6012    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    1.7310    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -0.2389   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    2.0931    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.1082   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.0317    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    0.7730   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -2.8549   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.2822   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    2.5261    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -0.9446   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    3.1418    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    1.3916   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.9177    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.7169   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989   -2.7494   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -2.8011    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -3.8574   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    0.9402   -0.6550 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641298

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
11 0.28
12 0.5
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.06
3 0.03
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 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>
0009C91200000005

>  <PUBCHEM_MMFF94_ENERGY>
41.5706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412538821120597912
13024252 1 14851607674226134901
13380535 76 18270398287208880910
14144814 61 18336265652652807760
14325111 11 18337955584702567756
15669948 3 18410294744011441182
16945 1 18411420626406261005
193761 8 17906735057304458321
20510252 161 18200878378798082905
20645476 183 17895779351293003598
20711985 365 18337954605149110182
20871998 184 18201444739002769559
20871998 22 17762899166424733675
21501502 16 18195532712319933364
23402539 116 18343010086994838909
23463225 33 18189897522286011674
23552423 10 17973165311759926820
23559900 14 18343861096732256080
257057 1 17837483416555538559
2748010 2 18121792633742239125
3071541 12 17259344367253143221
366044 4 18337953390047970201
43471831 8 18263925428049574907
54173680 148 18338237188380584803
5706482 22 18339918204214953371
6333449 129 18412544301440949013
7364860 26 17620474606267242103
75552 356 18410857676526634372
81228 2 18265326394820388465
9709674 26 18272091578550814150
9939556 21 18260553359252497356

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.35
2.44
0.63
6.32
1.31
0.01
0.24
0.07
-2.26
0.02
0.04
-0.02
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.362

>  <PUBCHEM_SHAPE_VOLUME>
134.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
