1616260
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -1.6528   -0.5574    1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.2060    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.2663    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.2023   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -0.2410    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.1866   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.3239    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    1.8635   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    2.0395    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.4386    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -2.7636    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.4776   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.0557   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830    0.4668    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    1.1233    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    2.2576   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.2895   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.3490   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -1.4507    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.9066   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.8440   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.2539   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    2.0372   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    1.5741    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    3.0498    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.1485    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -3.2678    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -3.2872   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.8762    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.7970   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -0.0799   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.0080   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -0.3504    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999    1.1854    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1616260

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.54
11 0.14
12 -0.14
13 -0.29
14 0.14
2 0.14
30 0.15
31 0.15
5 -0.12
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 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>
13

>  <PUBCHEM_CONFORMER_ID>
0018A98400000001

>  <PUBCHEM_MMFF94_ENERGY>
34.6169

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337103565921954103
10980938 120 18410571752048136063
11031198 65 18334298669068229031
11206711 2 18191879916049731678
11471102 20 18408880716091632221
12423570 1 9337921731154323298
12654215 9 18262224539147742141
13380536 237 17622713641469830626
14251717 144 18411972564142747863
14617773 55 17986686878393854072
14648413 74 17751084815078823989
14993402 34 17918275346222552423
15219456 202 18114187466452957611
15775835 57 18201157758146919685
16945 1 18408318869675806412
17844478 74 17821733797609450629
18186145 218 18411135852846986677
20201158 50 18261109634357326463
20588541 1 18187647985572009759
21501502 16 18119247251375849084
22344851 341 17683223786193211441
22802520 49 17898840267126517693
23402655 69 18411974737844540741
23419403 2 17254216386886570122
23493267 7 17458351861812759312
23559900 14 18198352947868313028
25 1 18407759227005601487
2748010 2 18265345078118400042
3060560 45 18339063973906458367
5084963 1 17978232982210956291
5255222 1 17546183251167567426
528886 8 18334292093341312876
63268167 104 18272370914121672898
77492 1 17704357662657920403
81228 2 16969405324214669275

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.71
2.25
1.14
3.25
0.48
0.06
-0.07
-0.86
-1.19
0.29
0.35
-0.34
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
567.639

>  <PUBCHEM_SHAPE_VOLUME>
166.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
