5354280
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.8215    0.0763    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    2.4489   -0.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.1490    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.2718    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.3395   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    1.4009   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.9801    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.9187    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.1896    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597    0.3357   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -1.6030   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.7217   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.6089   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    2.3348   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.9207    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -1.8139    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -1.9456    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -1.0356    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    1.3332    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -2.4524   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.7826   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -1.9132   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -1.7354   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    2.2252   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531   -1.1688    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -1.0283   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.4295   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354280

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
4
7
9
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.18
12 -0.29
13 0.14
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.53
23 0.15
24 0.45
3 0.08
4 0.03
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0051B32800000008

>  <PUBCHEM_MMFF94_ENERGY>
39.382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18116986689982114498
11046707 91 18201718470158693974
11206711 2 18186514389073281909
11401426 45 18408880745861042994
11769659 78 17845931947912748591
12032990 46 18263087759039533675
14325111 11 18262522477403998184
14911166 2 18113615720153449243
16945 1 18114459036918442785
18186145 218 17168140190955365768
187816 3 17894631473875067787
200 152 18333728026833752606
20871998 184 18343304725639993317
21339142 126 18411139108754086537
21339142 36 18343014471755904337
21501502 16 18044652001781246778
221490 88 17757555531503539131
23402539 116 18335698334580483438
23557571 272 18201729405577835972
23559900 14 18410008858499151312
2748010 2 17614849509143514341
3286 77 17489584618780496664
57096353 35 18113908156451059102
7364860 26 18267027344078902132
76465 3 18342729724436133374
9709674 26 18336838498490908522

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.12
1.8
0.81
6.54
0.82
-0.1
-3.55
-1.18
-1.24
-0.31
-0.39
-0.22
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.835

>  <PUBCHEM_SHAPE_VOLUME>
148.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
