5352905
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.0996   -2.1164   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    2.5443   -0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    0.5331   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -0.4191   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.1149   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    1.2361   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    0.9163   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -1.4348   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    0.2204   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -0.7525   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    0.0756    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -2.5666    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.1924    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -0.3139    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.7345   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -2.4799   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -1.7676   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    1.0892    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    1.4993   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.9761    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.7492    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -3.3576    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    2.6755    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    3.2345    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    4.2142    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -0.2163    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726    0.3446   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -1.3460   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  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
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352905

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 -0.29
12 0.28
13 0.28
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.36
3 -0.53
4 0.03
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 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>
2

>  <PUBCHEM_CONFORMER_ID>
0051ADC900000001

>  <PUBCHEM_MMFF94_ENERGY>
55.3515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266457796374699797
10130415 120 18262520278048654203
10980938 120 18411704291953371359
11471102 20 18410011044289157087
13140716 1 18122057873468368328
14817 1 11304242108041278788
15442244 35 18339647716155008393
15490181 8 17402326474189332572
15501101 241 18259989275358884911
16945 1 18338225067776803037
17041 49 18269282279138942825
19021347 4 17617936280426644016
20339313 130 18341337686648555487
20511035 2 17903084669803956324
20559304 39 18411985762656181137
20645477 70 18336263466773404271
20671657 1 18341335603625957013
20871998 184 17839166421044531534
20871998 22 18197501709943656310
21041028 32 18267864982522395353
21296965 67 18264486183095177783
21501925 9 18336538309676830195
21524375 3 17840022180319380965
21639500 275 18340756148450944533
2334 1 17689999359079715268
23419403 2 17972001839574053180
2748010 2 18194953059206679460
305870 269 18123461945580275025
3060560 45 17988652895099264303
3071541 236 16968835248846823384
3091708 16 9358712576754148208
53812653 166 18339361980095999332
54173680 148 17617378385591798703
58807428 26 18051392252904395832
7364860 26 18342177803525724205
81228 2 17618786859939286088
84936 182 17986673886149932601

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.76
2.98
0.79
8.64
1.53
-0.14
-1.87
-0.9
-3.36
-0.9
-0.26
0.01
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
554.526

>  <PUBCHEM_SHAPE_VOLUME>
158.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
