6231
 OpenBabel05082101303D

 48 51  0  0  1  0  0  0  0  0999 V2000
    4.5959   -0.7501   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012   -0.4266   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.3456   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5803    0.7856    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0788    0.9124   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6108   -0.4198    0.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7255   -0.1596   -0.2361 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5555   -1.6776   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    1.9866   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.6167   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.3838   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    2.0742    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.1565   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.3270    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.1872    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705    0.8641    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.6316    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -0.7113    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    1.0052    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747   -1.4907    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.3258   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -1.1601    2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.5511    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    1.0882   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.5885    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.9359    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.4995   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.7061    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    2.5180   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.5766   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.5621   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    1.7406   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.7260    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    3.0211    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.9194    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    0.7599   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.9929   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.1155   -2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.6866   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    2.8356    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.0968   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.3175    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -1.6989   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    1.4889    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    1.6191   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173   -1.3108    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -2.4067    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -1.5582    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7 11  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6231

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 -0.28
15 0.14
16 -0.28
17 0.14
18 -0.2
19 0.2
2 -0.57
20 0.06
21 0.45
22 -0.18
43 0.4
48 0.18
6 0.14
7 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 7 9 11 rings
6 14 16 17 19 20 21 rings
6 3 4 5 6 8 10 rings
6 5 6 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000185700000001

>  <PUBCHEM_MMFF94_ENERGY>
58.3194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.686

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201143448196812608
10062212 137 18408880750483265931
10447042 23 18408876356541603751
10759866 29 18041850630968941036
11132069 177 17774999106882911950
11578080 2 17604966214207729844
11796584 16 17749389264932629971
12107183 9 17610892396791225120
12166972 35 17894633677557177397
12236239 1 17967534554285384690
12403259 226 18339642239882282612
12403260 363 18409163285979424841
12553582 1 18339662078430622881
12633257 1 18337958887242333409
12670546 56 17676763206218641616
12788726 201 18341902886990936056
12839892 36 18340191995416583074
128620 24 17274824640536614509
13134695 92 15936418831739016238
13140716 1 18197770201434418410
13224815 77 18413114965266280481
13533116 47 17821722810677075402
13583140 156 17458637747214792753
13862211 1 18412820296545824643
14178342 30 18126848183912046000
14252887 29 17274831233042460172
15183329 4 18341890759131939349
15196674 1 18412549829306484569
15375358 24 18343587347789917583
15788980 27 16950282910300192603
15880784 105 16272204189424639199
16752209 62 18411145701291463706
16945 1 18268444450746002776
17349148 13 18408040693360547139
17492 89 18408043991880483562
17862501 102 18334570209653585424
18222031 100 18131069346189103884
18681886 176 18341617040533725820
200 152 17846500340037931825
20028762 73 18202558492721591591
20261772 1 17775283884715788951
20645477 70 18130793360317735055
20715895 44 18044647595482749125
21033648 29 17131255867016911914
21069387 34 17095244687695307040
21267235 1 18340780298999412463
22079108 93 14907887314727750158
23402539 116 18343578559975450943
23557571 272 17988934322815457685
23559900 14 18199754639728996006
2871803 45 18411421708875013853
3004659 81 18334296465496740012
3286 77 18187078442981082116
335352 9 18339929224958597373
34934 24 18197212766598780584
351380 180 18412263943166044487
3680242 22 18337112259246803203
4072396 5 18411689972390215579
439807 62 17676490605604980795
465052 167 18334297569604353354
474 4 17315086682325565276
5104073 3 18410578409442787009
5283173 99 18261383404938551781
5374978 207 18413105078288520984
542803 24 14345793855516606703
59755656 215 18339931424277999222
6913067 236 17703774930106044391
8509985 295 18335130995075436202
9709674 26 18270410399259248759

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.54
2.07
1.27
6.66
0.57
0.05
-2.32
-0.44
0.22
-0.33
-1.65
-0.36
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
948.872

>  <PUBCHEM_SHAPE_VOLUME>
241

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
