5270647
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.5919    0.2103    0.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    2.4071   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -1.7857   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.4676   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -2.6805    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4329    0.0469   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.2224   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    1.1518   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -1.2260    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.3860    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.4346    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.9838   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -1.3940    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023   -0.2890   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.6468   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -2.3069   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -0.6415    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.1387   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -2.2405    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -3.6462    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.8702    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -0.7027   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894    2.1585   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -2.0998    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    2.3355    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.8431   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -2.3851    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805   -0.4200   -0.0243 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 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5270647

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 0.71
12 -0.15
13 -0.15
14 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
4 0.28
6 0.03
7 -0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
6 6 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00506C7700000025

>  <PUBCHEM_MMFF94_ENERGY>
44.5252

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409726279204350453
10616163 171 18194966468037009735
10922523 26 18335136496933947045
12932764 1 17345750922972275857
13296908 3 18410575106385848249
14144814 61 18411136969776068201
14251717 144 18412542123934883942
14252887 29 17703513203726830782
14325111 11 18410572928959079761
14866123 147 17046272190496500819
15219456 202 18411701010672125741
15375462 6 18338517542307521357
15442244 35 18268431235089539025
15536298 74 18342174470604800274
17834074 16 18410294722346836903
18186145 218 17968090928348522141
19107657 162 18114467872077848251
20201158 50 18410013225927042314
20442098 301 18272926150272067959
20645477 70 18343865528178546439
20871998 22 18269272366354527370
21501502 16 18342460344055218429
221490 88 18337118946474426970
2255824 54 18336267924732614364
23463225 33 18413389813066151383
23559900 14 18412256212362126784
5104073 3 18410857689680549465
58051976 100 18411139143198325255
58051976 378 18194965377331328204
581208 293 18341326798895585826
7364860 26 18341612646344416520
93112 12 18410293605560316541
94968 8 18340211804216987830
9709674 26 18337112370795113731

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.64
2.43
0.7
2.66
0.4
-0.02
1.47
-0.41
-2.23
0.13
-0.2
0.11
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.781

>  <PUBCHEM_SHAPE_VOLUME>
160.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
