39484
  -OEChem-04262400553D

 25 26  0     0  0  0  0  0  0999 V2000
    3.1308    0.0000   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3427    0.0009    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.0004    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    0.0362   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.0350    1.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.0352   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.0351    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    1.2075    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.2073   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -0.0009   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970    1.2070    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.2080   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.0007   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165    0.0654   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.0622    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227    0.0658   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -0.0578    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745    2.1580    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -2.1574   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -0.5500    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.4917   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.0397    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    2.1469    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -2.1483   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -0.0012   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
39484

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.21
10 0.49
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
23 0.15
24 0.15
25 0.15
4 -0.15
5 -0.15
6 0.21
7 0.21
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 4 5 6 7 rings
6 3 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00009A3C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.115

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15770059432289907912
10465860 250 18060414690797690962
10608611 8 17703785916458684817
11401426 45 16588019139126900996
11471102 20 15913327992191288072
12236239 1 17748826315173717737
124424 183 17775281642969661330
12500047 106 18343295951127568847
12932764 1 17676761028717669421
13581323 91 18409163311891361051
14144814 61 17531245049942949537
14993402 34 17530681021831638463
15219456 202 17561367266091763799
15279307 12 17749387070304484083
15309172 13 15936130759249336003
15653759 3 18131630097166729586
15775835 57 18040716935395899153
16945 1 18411418410709278593
17844478 74 17418380194305379409
18175812 5 17703785954965489149
18186145 218 17560531611505949253
190213 19 17749108889466955347
19026448 4 18273215296582127748
19026448 5 18261111876878536836
19049666 15 17487911011843535943
19422 9 17894352180741671947
200 152 16515682269193598651
20201158 50 17203332199543659407
20279233 1 17632580448263926807
20645464 45 17775567542015842439
20645477 56 18341899541759914697
20645477 70 16128099918775887637
23402539 116 18343293756573308637
23402655 69 15936678316235407031
23557571 272 18272938197692340757
23559900 14 18201442420363897406
474 4 17170122683946971716
57812782 119 17775002388264104911
77492 1 17748827418911734529

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.33
1.07
1.06
2.17
0
0
0
0
-1.13
0
0.78
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.79

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$