528106
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    1.1226    1.2704    0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.5183   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    0.4213   -0.3107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2942    1.1604    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -0.7661    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    1.4227   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.4800    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.5391   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.8803    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    0.6324    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.7374   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    1.4847    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -1.4307   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    0.0421   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.2896    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.1669   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.4845    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.3447    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.9746   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.7950    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    2.2839   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.9186   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0127   -0.9273   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -2.3970    0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083   -1.5707   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    2.5426    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    1.2229    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.3764   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.2485    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.5139   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -1.0948   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528106

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
8
27
10
13
7
24
21
14
2
19
25
26
23
9
20
1
11
18
22
17
5
12
4
15
16
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.17
11 0.17
12 0.14
13 0.14
2 -0.62
25 0.15
4 0.14
7 0.17
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe
6 1 2 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00080EEA0000001B

>  <PUBCHEM_MMFF94_ENERGY>
37.8458

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408318878429641597
11471102 20 18412259510760022453
11769659 78 18410572872834250683
12032990 46 18341899554386126366
12932764 1 17386283186469213017
13296908 3 18411981351645516917
13380535 76 18337391668644989274
13705890 14 18412543210703670760
14325111 11 18410011039509048761
15196674 1 18411419513898747175
15219456 202 18408886234966449273
16945 1 18194970630039212944
18175812 5 18335701611350302149
18186145 218 18040995107400171997
19422 9 18201727244924332395
200 152 18060412530708741703
20201158 50 18339360743287920847
20279233 1 18407758127572984577
20645477 56 18114178601967980621
20645477 70 18272086054737334511
21501502 16 18409735040742156761
21501925 9 18410847751126245346
221490 88 18409737265593478610
22485316 2 18343301509252885219
22959321 4 18410856555503272770
23402539 116 17313096441134011788
23402655 69 18412543189144672349
23557571 272 17676478467283298213
23559900 14 18339636721028350138
25610 137 18341898523477969881
2748010 2 18410295817341782452
2871803 45 18334569179378872919
3248919 1 17560523902219033417
3312278 4 18413389813388138689
5104073 3 18410856555429264753
58051976 378 18265335195039748220
8809292 202 18334300838079649435
93112 12 18335981965567505613
9709674 26 18335706082554032691

>  <PUBCHEM_SHAPE_MULTIPOLES>
257.57
7.43
1.86
0.69
2.07
0.1
0
1
-0.72
-0.06
-0.08
0.18
-0.03
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.201

>  <PUBCHEM_SHAPE_VOLUME>
153.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
