20354
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.2779   -1.5173    0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2961   -0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    1.2494    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.6070    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    1.2200   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.8308   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.7017    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.0735   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -0.5580    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.7403   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.2558    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    0.9049   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    2.2903    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.7411    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.6971    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.2151   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.4278   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790    0.2753   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    1.9925   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -0.2113   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -1.0636    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.2420   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.3839    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.5376   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20354

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
42
18
43
21
22
41
37
29
26
7
24
11
34
30
4
39
8
6
19
3
31
40
32
9
15
5
14
13
33
17
2
16
36
10
35
27
28
20
25
23
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
12 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
4 0.06
6 0.66
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
6 7 8 9 10 11 12 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>
00004F820000002A

>  <PUBCHEM_MMFF94_ENERGY>
45.9911

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 15647049387094421256
12138202 97 17704067412825550047
124424 183 17560802104858003874
12897270 3 16200432463729804680
12932764 1 17489593397641259302
13764800 53 18271259261053926689
13839132 238 18131356288759441636
14897335 6 18339919329617717079
15775835 57 18333733515554186440
16945 1 18196938983423102882
17357990 137 18187377523065610404
18186145 218 17559682737459586905
20361792 2 10015573978914841081
20711983 171 18412825811114852308
20715346 28 13984658178677810870
20767249 442 18411981334566179813
22802520 49 17345776095622428612
230 275 18339368452500925169
23402539 116 17988348360368976046
23557571 272 17631729503605100759
305870 269 18334858281747905578
6333449 129 17917993897305704567
7364860 26 18057042402330326126
77492 1 18041274456410340522

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.42
1.4
1.16
2.2
0.15
-0.03
-2.29
0.22
0.68
-0.04
-0.59
-0.11
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.631

>  <PUBCHEM_SHAPE_VOLUME>
134.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
