1316
  -OEChem-05102405133D

 33 34  0     0  0  0  0  0  0999 V2000
    2.9611    0.0222   -0.0180 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0655    0.0325   -0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.8491   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    1.2793    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.1837   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.9391    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4515   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.7487    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.0211   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -1.1595    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    1.1897   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -1.1709    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    1.1784   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -0.0020    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -1.7580   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.2844   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.8571   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193    1.8642    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.7090   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.8712    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.4832    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    1.8827    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.4478   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.0069   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    1.0863    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.0747    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -1.6171    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -0.0853    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -2.0863    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    2.1187   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -2.0889    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    2.0877   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -0.0108    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
1316

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -1.01
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.84
29 0.15
3 0.5
30 0.15
31 0.15
32 0.15
33 0.15
4 0.5
5 0.37
6 0.37
7 0.5
8 0.5
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 cation
6 1 2 3 4 5 6 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000052400000001

> <PUBCHEM_MMFF94_ENERGY>
55.6173

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412822495347683537
11132069 177 17989200481828033983
11471102 20 18060420213825037428
11615757 297 17489873769006170411
12032990 46 18273220797897222279
124424 183 18409721842217874867
12616999 72 18341060657342525454
12932764 1 18411975896878925451
13296908 3 18059581247656018023
13581323 91 17967810548398437995
13760787 19 18113901563354506130
14144814 61 18409446972995798089
14325111 11 18410291427932795593
15219456 202 18343303660809863575
15309172 13 17132116844577117399
15653759 3 18408038528707683585
15775835 57 18040716952454293194
16945 1 17704349974603007544
18175812 5 18412262873935543781
18186145 218 18129670694579327151
190213 19 16057161717953756551
19026448 5 17675923188119926272
19422 9 17749387053050248298
200 152 17418370303475543173
20201158 50 18272371957930763463
20233049 118 18412829101271076980
20279233 1 18272370862782700855
20645464 45 18413108351533524727
20645477 56 18335423418451662253
20645477 70 17774726342205581190
22485316 2 18040149621586724627
23402539 116 18186512211529955701
23402655 69 18130501934313619773
23463225 33 18335135388679293208
23557571 272 18335426737796672685
23559900 14 18268994181180730718
42 15 17749385936285002242
474 4 16372429184159983988
5104073 3 18409166610484313073
57812782 119 18342172271813516773
6333449 129 18410291411296135063
69090 78 18272927237563341183
7364860 26 18193553367999234035
77492 1 16515404066770905983
77779 3 18260550030315096136
8809292 202 18337114556986072139
9709674 26 18411143536744595223

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
7.84
1.41
0.93
0.2
0.04
-0.08
0.19
0.17
0.39
-0.02
-0.7
-0.09
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.098

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$