644354
  -OEChem-04262416133D

 25 27  0     0  0  0  0  0  0999 V2000
    1.6634   -2.0308    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    0.5944    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    0.1340   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -0.6423   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -0.7613    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.9691    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -0.2225   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.5167   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.3413    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.9513   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.0349    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.0157    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -0.0208   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.3888    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    0.3837   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -2.8785    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -2.8843    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    2.2441   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -1.0540    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    3.0166   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014    1.3945    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.1617    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.1708   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    0.5638    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010    0.5547   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  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 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644354

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 0.16
16 0.15
17 0.27
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
4 -0.05
5 -0.15
6 -0.3
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 7 12 13 14 15 rings
6 3 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0009D50200000001

> <PUBCHEM_MMFF94_ENERGY>
37.1855

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18187359892251292621
10980938 120 18411417293606396478
11031198 65 18335424560195200566
11471102 20 18410291393789257188
11543360 7 15625942105368084328
11615757 297 18342459244416918667
12236239 1 17703789202377340353
124424 183 17604139359550221282
12654215 9 18261668191028546628
13581323 91 14923943453158336993
13583140 156 16588847101173353600
13705890 14 13470692559580682792
14289901 80 16371011827350135592
14897335 6 18342453785429238774
15219456 202 18040716948343903091
15309172 13 18408605880860216787
15342168 16 18263373645053438221
15653759 3 17095242527131779241
15775835 57 18273496792638321957
16945 1 18410575059289089410
17844478 74 17822295669109375205
1813 80 17555468227696720854
18175812 5 17821730554428957719
18186145 218 18342181080865320044
18219364 16 18334579078703165625
19049666 15 17532927195491146215
200 152 18271801363478906839
20279233 1 17676207953205245939
204376 136 18336548330072499200
20645464 45 17530965782996179985
20645476 183 17703783726489295431
20645477 70 18337101251230305615
21499 59 18341048605099816102
21524375 3 18338795736002999214
21639500 275 18339631313105186333
22854114 111 18409450284278459044
22854114 59 18260832617878234089
231179 274 18186796980941877892
23402539 116 16487256551983547656
23402655 69 18272647922491021661
23557571 272 17313109648780698637
23559900 14 16515964748918752834
25 1 18410012143610848102
2748010 2 18194691590630829334
3060560 45 18343300336526711270
350125 39 17905053895139969392
474 4 18341331183946717728
63268167 104 18342455941355056992
633830 44 18201452379876163588
77492 1 17703788089843725607
81228 2 17470161922054323930
8272917 22 18199192789403149487
9981440 41 16909722132531403992

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.93
1.7
0.99
1.92
0.31
0
-2.43
0
-1.49
0
1.04
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.361

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$