8785
  DSViewer          3D                             0

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.5574    0.0001   -0.3281 O   0  0  0  0  0  0  0  0  0  1
    3.4346   -0.0001    1.0184 O   0  0  0  0  0  0  0  0  0  2
   -0.7090   -0.0002    0.3928 C   0  0  0  0  0  0  0  0  0  3
    0.7197   -0.0002    0.8212 C   0  0  0  0  0  0  0  0  0  4
   -1.3770    1.2079    0.1924 C   0  0  0  0  0  0  0  0  0  5
   -1.3771   -1.2082    0.1922 C   0  0  0  0  0  0  0  0  0  6
   -2.7130    1.2081   -0.2084 C   0  0  0  0  0  0  0  0  0  7
   -2.7132   -1.2079   -0.2088 C   0  0  0  0  0  0  0  0  0  8
   -3.3810    0.0003   -0.4091 C   0  0  0  0  0  0  0  0  0  9
    2.9026    0.0002   -0.0835 C   0  0  0  0  0  0  0  0  0 10
    3.6559    0.0001   -1.3791 C   0  0  0  0  0  0  0  0  0 11
    0.9304    0.8849    1.4348 H   0  0  0  0  0  0  0  0  0 12
    0.9306   -0.8856    1.4344 H   0  0  0  0  0  0  0  0  0 13
   -0.8669    2.1556    0.3432 H   0  0  0  0  0  0  0  0  0 14
   -0.8673   -2.1561    0.3428 H   0  0  0  0  0  0  0  0  0 15
   -3.2330    2.1487   -0.3650 H   0  0  0  0  0  0  0  0  0 16
   -3.2334   -2.1483   -0.3656 H   0  0  0  0  0  0  0  0  0 17
   -4.4211    0.0004   -0.7215 H   0  0  0  0  0  0  0  0  0 18
    3.4095    0.8983   -1.9509 H   0  0  0  0  0  0  0  0  0 19
    3.4111   -0.8993   -1.9498 H   0  0  0  0  0  0  0  0  0 20
    4.7303    0.0012   -1.1742 H   0  0  0  0  0  0  0  0  0 21
  1  4  1  0  0  0
  1 10  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  1  0  0  0
  6  8  2  0  0  0
  6 15  1  0  0  0
  7  9  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8785

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2.251e+011

> <PUBCHEM_MMFF94_ENERGY>
20.7463

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18339375127238988028
12897270 3 18413388743508518278
12932764 1 18411141333409859730
13024252 1 17530966891240160651
13296908 3 17489870436137935262
14144814 61 18040715865991084568
14325111 11 18408882910556189234
15775835 57 17530687597458100540
18186145 218 17988646263680087312
20201158 50 17775004583018929454
20279233 1 17775845718325859462
20281407 28 17918277579494945102
20645476 183 17967537903758989055
20645477 70 16128658496784936804
21061003 4 16988571233441384499
22485316 2 15913323593796571975
23402539 116 18340753880244059909
23559900 14 18201434749668156234
3248919 1 17530684312108812450
369184 2 14045742621138023027
528716 315 18335145310164523335
57812782 119 17989484117447321804
77492 1 17676199165343319408

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.62
1.16
0.97
4.43
0
0.09
0
1.55
-1.11
0.02
0.83
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.299

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
