236687
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
    2.4038   -0.1899    0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.8970   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    0.3183    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0843   -0.8037    0.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1430   -0.1136   -0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5123    1.0609   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.3161    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.9590   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.0578   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.1863   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.9806    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.7398   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.4271    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    0.5668   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    1.1051    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -1.2080    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.0332   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.0230   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    1.0578   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -2.8482   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -2.3176   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -1.6806   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    0.9397    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.8034    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    0.1584   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -2.2156   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    1.6805    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -1.4104   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    2.4423    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    0.9136   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  1  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
236687

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
18
1
5
14
10
19
12
3
15
4
17
16
8
11
7
13
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 0.56
30 0.15
4 0.14
5 0.28
6 0.28
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
5 1 2 3 5 6 rings
6 7 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00039C8F00000012

>  <PUBCHEM_MMFF94_ENERGY>
45.4246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411693266624941275
11132069 177 18408600353263803976
11401426 45 18409443696204847880
12162725 195 18334016111538142133
13380535 21 18200604596687794411
13380535 76 18409169891860763163
13705890 14 16559035982538104388
14144814 61 18187363224813364505
14252887 29 10665225908749017496
14325111 11 18411420622089999872
14897335 6 18339923719053246523
14943859 89 18412827983993692802
14993402 34 18260829310806124766
15536298 74 18200877253928055702
15775835 57 18260268542448345373
16945 1 18343299288680927355
18186145 218 18335416889320475100
19107657 47 16950276308429212349
200 152 18412820305003643759
20201158 50 15626229025977977366
20233049 118 18413103957507901984
20279233 1 16702305654382443965
20281407 28 11887675056881514955
20300324 65 18201437008314636109
20361792 2 12823292382015098467
20645464 45 14129059205744133009
20645476 183 18261107508480702067
20645477 70 14260800433847387565
21119208 17 18410291410889979157
21501502 16 18199183980246007171
21524375 3 18333170574211571419
22485316 2 11671785948757082879
231179 274 17458618982544582087
23402539 116 18201994434692260140
23402655 69 18337948991948809189
23463225 33 18334854974665123218
23552423 10 18267019454181586563
23557571 272 17418095420899325897
23559900 14 17988924479625757936
2748010 2 17838601616034178491
305870 269 18189053109924640875
57812782 119 17418375800537874716
69090 78 17418369224969565494
7364860 26 17985830332771133239
74978 22 17968945317534066152
77492 1 18259980478944122097
9981440 41 17252026533524287032

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.24
1.47
0.9
2.51
0.32
0.02
-1.2
0.98
-0.6
0.11
0.19
-0.08
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.486

>  <PUBCHEM_SHAPE_VOLUME>
157.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
