3018936
 OpenBabel05082101313D

 24 25  0  0  1  0  0  0  0  0999 V2000
    0.9691   -1.5822    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -1.0882   -0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.1351    0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0940    1.2412   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.7003    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838    0.6221    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -0.7411    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -1.1386    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.6791   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -0.6552   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.7286   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.8265   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.0098    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.9933   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    1.1906   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    1.9440    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.6147   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.1978    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.6017   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644    0.0624   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.8270   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.8299   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    1.7686    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.7820   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018936

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
11 0.71
12 0.14
18 0.15
2 -0.57
3 0.14
5 0.14
6 -0.14
7 0.08
8 -0.29
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 6 7 9 11 rings
6 3 4 5 6 7 8 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>
002E10B800000002

>  <PUBCHEM_MMFF94_ENERGY>
11.9162

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.326

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408037412006000781
11206711 2 18263087630053124525
11471102 20 18410288134151737637
12032990 46 18409736174866918795
12897270 3 18408604755773808165
12932764 1 17531243911877005297
13380535 76 18265330784477385800
13897977 150 18194119844241715305
14128692 85 18341897355046171284
14325111 11 18410293622745635781
14576447 43 17769923899281392535
14617773 55 17916882256542877993
16945 1 18337393733912348378
17844478 74 18041010548314042377
18186145 218 17968088716651186045
19973954 147 18410295782961224376
20201158 50 18409448063975786187
20588541 1 18192713564590445481
20645477 70 18413385445601798575
21501502 16 18412269410649207137
21501925 9 18338222817525260818
23402655 69 18412818102007246005
23552423 10 18334859393991097059
23559900 14 18197215837933082910
2748010 2 18193567885009332218
5084963 1 18272369741537585467
528886 8 18267300017986524369
63268167 104 18341334499866925825
7364860 26 18343302600206415336

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.83
1.82
0.66
1.31
0.36
0
-0.51
0.72
-0.66
-0.01
0.13
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
502.299

>  <PUBCHEM_SHAPE_VOLUME>
133.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
