65289
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.5072   -1.1651    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.0115   -0.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0584   -1.2975    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.1856    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -1.2373   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.2686   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.0676    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    1.1498    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -0.1303    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067    0.0899    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    1.0572    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -2.1484   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.5200    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.2045    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    2.1408    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -1.4068   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -2.0638    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.2868   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.5095   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    1.2313   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974    2.0668    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    1.0705    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.1534   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   -0.6445    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.9584    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    1.2132   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    0.8605    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65289

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.06
2 0.06
21 0.15
4 0.14
5 0.14
7 -0.28
8 -0.29
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000FF0900000003

>  <PUBCHEM_MMFF94_ENERGY>
18.6406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17275390880181835484
10857977 72 18187926226401371419
12138202 97 17024564764610624687
12423570 1 9005044693176961423
12932764 1 17203320126743862264
13024252 1 13406790012746379748
13214271 11 18271801337286960356
14325111 11 18411138056355191360
14993402 34 16917057841872356837
16945 1 17846788407293569736
17844478 74 18259988184126091376
20201158 50 18410292484410399986
21040471 1 18269552896021610616
23235685 24 18412256234058502800
23402539 116 15647048279087771978
23402655 69 18127678358652665525
2748010 2 18126563650886672886
29004967 10 18413390929778747426
369184 2 18130781287143527536
5084963 1 17822285816601850648
528886 8 18343013376675887410
63268167 104 18060700563404168280

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.54
1.37
1
1.18
0.09
0.46
-0.45
-0.55
-0.09
-0.2
-0.34
0
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.169

>  <PUBCHEM_SHAPE_VOLUME>
130.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
