6365152
 OpenBabel05082101313D

 45 45  0  0  0  0  0  0  0  0999 V2000
    3.7329   -0.4763    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    3.0551    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    2.9524   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    1.7309    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.1210    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -2.3127   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -1.8520   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -2.3156   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400    1.0343   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    2.2573   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.4604   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -2.7127    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -0.3164    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    1.4781   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -2.3282    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -0.0070   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.8477    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    3.5553    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    3.7122    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.5425   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    3.9719   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    1.0567    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    1.9394    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    2.4503    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    1.0694    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -3.3131    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.6426    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -1.0115   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -2.6620   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -3.0037   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.3142   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    1.6373   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.8965   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.9331   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6526   -2.3243   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4251   -3.7979    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452    1.7793   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.7522    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -2.8391    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094   -2.6765   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -0.3996   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -0.4530    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365152

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.06
13 0.45
14 0.14
15 0.14
16 -0.29
17 -0.29
44 0.15
45 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00611FE000000001

>  <PUBCHEM_MMFF94_ENERGY>
8.4135

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18048882093469782745
10759866 29 18041006133261702926
108634 29 18268433430060687030
1100329 8 16537923937212981527
11615756 56 18411696603867186743
117890 22 18338803419799816017
12038231 1 17401488148006953821
12596599 1 17415847890261832551
12633257 1 18410295796041032569
12838863 1 18194371473585969479
13075007 39 17681585798185084587
13122387 1 18194403286260355685
13402501 40 18411418375932906373
14178342 30 17476629889852846664
14251705 54 18338241590721855305
14251745 187 18341607062512203688
14363568 33 17544222800339353344
14931854 50 17761777260715885037
15006816 218 18195814196244833047
15635459 17 18270681939828761317
17093844 170 18195802977542712968
17859628 37 18197224847787890102
19930381 70 17617937375986682935
20397935 3 18263385679387745524
20621476 13 18195519514106693157
20621476 7 17978239575365693963
20905425 154 18122636216626659591
21141583 151 17981895137605085423
21249577 43 18411702045553444311
23590187 86 18411420626443119327
3014063 31 18051694335155323597
3524813 1 18342177782161820067
539174 4 17550432769431079491
58250162 1 15889121869738189715
59345606 82 18411419527005325079
5939293 188 18340488988283590098

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
6.49
4.44
1.03
0.46
0.98
0.01
-0.9
-0.47
0.79
0.05
-0.37
-0.19
1.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.793

>  <PUBCHEM_SHAPE_VOLUME>
210.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
