12578
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.4699    0.0836    1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    0.3029   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.2044   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -0.5467   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -0.0653    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    1.3417   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -1.0247    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.0209    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    1.2500   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.1165    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.0749    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -0.3754   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    1.3447   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.6183   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -0.3775   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.2825   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    0.5455    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    0.1085    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770   -1.1177    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    2.3070   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -1.9233    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    2.1426   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -2.0792    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -1.3064   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -0.4896   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.4529   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12578

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 0.42
12 0.06
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.14
6 -0.15
7 -0.15
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000312200000002

>  <PUBCHEM_MMFF94_ENERGY>
34.474

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186517722131420816
10219947 1 18408039623781828120
11062470 55 15482674580289825202
11132069 177 18342451547529588562
11206711 2 18260545580745101125
11401426 45 18338219527548656901
11769659 78 16773794787981783583
12032990 46 18336274491204924899
124424 183 17385711496331022011
12932764 1 18059292067528901694
13760787 19 16298389058518299875
13760787 5 18113338604504961310
14144814 61 18260550013103591648
14289901 80 16271637987796008690
14911166 2 18334295383191368407
14993402 34 18408322206823236583
15310529 11 16153426164230994726
16945 1 18335421270181575810
18186145 218 18259989300791286180
19026448 4 16343985805658749809
19026448 5 16343705434504432497
19422 9 16845575318016468583
20645476 183 17023198170568452250
20645477 70 16153698795944162930
22485316 2 16486968501279797839
23402539 116 18271232859737035532
23402655 69 18190158119980890509
2748010 2 18046351008874902226
369184 2 16200432464014556784
57812782 119 17775280586201854719
581208 293 18201996638363813334

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.47
1.14
1.09
0.52
0.16
0.05
-0.76
0.29
-0.05
0.04
-0.21
-0.12
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.013

>  <PUBCHEM_SHAPE_VOLUME>
141.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
