1150
  -OEChem-06042102303D

 24 25  0     0  0  0  0  0  0999 V2000
    0.7303   -2.0393   -0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.0035   -0.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.5756    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    0.1343    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    0.0038    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.8073   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -1.9095    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    0.4059   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    1.4917    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -0.4579   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.8559    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.8944   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -0.7193    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655    0.8797    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.7785    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.9128   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -0.4748   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    1.1200   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.2543    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342   -1.2057   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.9014    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    1.1995   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    1.3091   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    1.8414    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1150

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.27
19 0.15
2 -0.99
20 0.15
21 0.15
22 0.15
23 0.36
24 0.36
3 -0.18
5 0.18
6 -0.15
7 -0.3
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
5 1 3 4 6 7 rings
6 4 6 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0000047E00000001

> <PUBCHEM_MMFF94_ENERGY>
12.51

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410008823348135223
10608611 8 18265897036965570401
11031198 65 18408890611749016727
11471102 20 18410853218461370405
12654215 9 18336263448949514980
13380535 76 18410571811914141995
13922767 16 18411412904186886320
14325111 11 18410012182197033937
14911166 2 18340778069837312286
15279308 100 18337397148680497556
15775835 57 18411981377563163485
16945 1 18341908371927494418
18186145 218 18272662254728069617
20606313 2 18410853222592787877
21040471 1 18196095666857991656
21524375 3 18335133228469096307
23402655 69 18342732984511340653
23559900 14 18128554828787538756
25 1 18409448059728031925
2748010 2 18197229250382335362
3060560 45 18342734075010904527
528886 8 18412260661974554304
63268167 104 18342744009032688089

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.12
1.94
0.71
3.95
0.39
0.01
-2.48
-0.89
-0.47
0.01
0.16
-0.03
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.115

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
