5355293
 OpenBabel05082101313D

 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.4070   -1.5989   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.1466    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    2.2828    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    3.0640   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    2.6386   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    2.8573    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -3.2930   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    2.0142   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.0481   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.0927   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.4533    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -2.6025    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.8540   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    0.4985   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -2.5221    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    1.1747    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.1817   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.3004    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.2108    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    2.5052    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    4.1348   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    2.7949   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    2.3469   -1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    3.7285   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.0809    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    3.5953    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -3.6427   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -4.1153    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    2.4658   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    2.2970    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.3117   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -3.9830   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.3992   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -1.8451    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    0.6957    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    1.3803    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.3033    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2515   -0.4301   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -1.1324   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    0.2102   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    0.2097   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -3.4987    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -2.2380    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.8382    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    0.1110   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355293

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
13 0.14
14 0.06
15 0.28
16 -0.29
17 -0.29
18 0.66
2 -0.57
45 0.15
46 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051B71D00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.9277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18040157331923433092
12038231 1 17834112322494465046
12156800 1 15397303146053989686
12539773 59 16838804297959147129
12596599 1 17560806489391898567
13122387 1 18410858754510522180
13402501 40 18410857697843046356
14114207 22 15802077051797763873
1420 336 16754938958186985574
14251705 54 17472139947608995385
14251740 79 17835285231462207958
14251745 187 18341330097573017560
14251757 17 13065648496147225172
14931854 50 17689154509026943118
15635459 17 18411131441937062229
17093844 170 18338787927895120432
18219364 16 18339093669173010787
19930381 70 18338794503669028343
20621476 13 18411412878184856996
20765182 40 18411135810883958402
21141583 151 17765713525249537462
23590187 86 18340770463228847058
238 59 18267840861906816863
2803657 2 16607450459952920238
3524813 1 18127136492128937922
5282274 181 17979092791808765027
5283178 26 17912115968099193726
58250162 1 16608559871501555706
59345606 82 18411138047607118086

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
5.47
5.06
1.19
0.34
0.82
0.14
-0.72
-1.07
-0.97
0.62
0.12
-0.16
1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.716

>  <PUBCHEM_SHAPE_VOLUME>
217.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
