4760
 OpenBabel05082101303D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1495    2.5043    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -2.1504    1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.2051    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    1.3220    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.0243    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    0.7359    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6294    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.0396    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.3682   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4211   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.6884    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.7651   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    0.5825   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.7988   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    0.5335    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.9198   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -0.2705   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.4003    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    2.4316   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -2.4840    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    1.3191    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.2724   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    1.0420   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -1.3869   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568    1.0396    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -1.5423   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412   -0.3901   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4760

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.27
4 0.42
5 0.42
6 0.09
7 0.09
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 anion
5 3 4 5 6 7 rings
6 6 7 9 10 13 14 rings
6 8 11 12 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000129800000001

>  <PUBCHEM_MMFF94_ENERGY>
48.251

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271525303738732899
10465860 71 17846502555718901765
10498660 4 16371269044821109717
10646746 165 14129053707906458406
11031198 65 17894343367774618603
11471102 20 18260833687393604092
11543360 7 17489592302661826008
11578080 2 17914024565498139224
12236239 1 18201725024642557345
12730499 353 17458626675585415731
13221675 6 18413107238804601291
13296908 3 13470692533436280667
13693222 15 11024113139679141551
14115302 16 16845291665850021903
14252887 29 11672068540641646564
14289901 80 13767929022258432993
14576447 43 18201151147881105895
14911166 2 18261121763961973526
14993402 34 18201999915450201405
15210252 30 17386277714676370845
16752209 62 17774427280017982289
16945 1 18270679908166773000
17804303 29 16773793706172192471
18186145 218 18041000643750205534
19422 9 18344148081424039687
19862831 5 18412541016043934927
200 152 18342179942941573190
21634736 98 18200872992940488533
22112679 90 18200021833606878507
22182313 1 17907031908422130056
231179 274 16877938352016727908
23382010 3 18187924048842480674
23402539 116 18410294679750416548
23402655 69 18411140203628083244
23557571 272 17489020458163236664
23559900 14 16343704322614370200
25 1 18186240623441509155
2748010 2 17905063786845408000
3060560 45 18113608002018123287
3082319 5 18201720673481938383
3323516 105 18263927798976926307
474 4 18194678396270328088
549884 4 18339069488644173533
633830 44 18260835873289306277
7364860 26 17416672751495014921
74978 22 18129935801694057695
77492 1 18272935990252697987
90525 40 18059297548318563205
9981440 41 17192614409262635065

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.15
1.75
1.23
1.67
0.32
0.05
-0.4
3.05
-0.67
-0.26
0.37
-0.32
-0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
759.614

>  <PUBCHEM_SHAPE_VOLUME>
179.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
