62117
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -3.5472   -1.0908    0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    0.7880   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.1110    0.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6697   -0.9658   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.0622   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.2512    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    1.3051    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    0.2980    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.3179    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.0612   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.7090    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    0.0397   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -0.5567    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.5307   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.9733   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -1.4827   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.7828    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992    1.8097    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680    1.9101   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.2961    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.2555    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -1.7455    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.5595    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.5917    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.6831   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -1.0017   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016    0.2576   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -1.0755    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62117

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.66
2 -0.57
21 0.15
28 0.5
3 0.06
5 0.14
6 -0.28
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
3 8 11 12 hydrophobe
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F2A500000003

>  <PUBCHEM_MMFF94_ENERGY>
11.6274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408317783249638296
10219947 1 17846780714949094340
10857977 72 18272649051850772401
11062470 55 16877946035507440100
11132069 177 17774994700341301358
11543360 7 16660933282334145214
11769659 78 17603859009702227946
12032990 46 18201447985960959398
124424 183 18261381235520448891
12932764 1 18335979860743217667
13760787 19 17821731632460643123
14144814 61 18342177756344316232
14325111 11 18409729577411835321
14993402 34 18342741831605672772
15310529 11 17603581937193375076
16945 1 18131914862040883528
18186145 218 18410578396172866264
19026448 4 16370727028005388673
19026448 5 17167580488007756772
19422 9 17530964682999320530
20201158 50 18412261714384024899
20281407 28 18413390933962912456
20645476 183 18041289867085620046
20711983 171 17530963553438791701
21293036 1 18340496641952403860
21501502 16 17912371926443037905
23402539 116 17560507435325126156
23463225 33 18337105675104272274
2748010 2 17984415506007953748
57812782 119 17060335219130293480
581208 293 17346593076043777188

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.26
1.26
0.99
0.63
0.14
0.03
-0.77
-0.01
0.27
-0.05
-0.65
-0.12
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.147

>  <PUBCHEM_SHAPE_VOLUME>
138.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
