7564
  -OEChem-05142406213D

 26 27  0     0  0  0  0  0  0999 V2000
    0.4294    1.1050   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -0.8615   -0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    0.6114   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    0.4683    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.3550    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -0.6209   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.3658   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    0.8664    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -1.1095   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    1.0774   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.7735    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.4464   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.4043    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745   -0.7943    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.1195   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    2.3159    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -1.2113   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.4547    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -2.0691   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    2.0438   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -1.2620    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.9213   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -2.3682    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431   -1.2850    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -0.3204    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -1.7524   -0.5073 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 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  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 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.6
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.4
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 0.1
4 0.1
5 -0.15
6 -0.15
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
6 3 5 6 7 8 9 rings
6 4 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>
00001D8C00000001

> <PUBCHEM_MMFF94_ENERGY>
63.1691

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341614857915483750
11471102 20 18040155123967318988
12236239 1 18410295804736526884
12346177 29 16916772007698701693
13221675 6 18411699885221947510
13581323 91 17989203733154946964
13690532 89 18411698803217087205
14144814 61 18342175548715392584
14251717 144 18113899364368082890
14576447 43 18335419088776305702
15242433 33 18408886256309533999
15375462 189 18410294692250333304
15653759 3 16486971786829545898
15669948 3 18059571433718965855
16752209 62 18200577121760591047
17804303 29 17988924478982407009
17834072 33 18408886273520863351
18186145 218 16805603650946899584
19422 9 18409732828823300360
200 152 18334853922429608717
20279233 1 15646773388005853928
20281475 54 18409726231806476066
20645477 70 17895468146494913842
21267235 1 18411145731314283518
22485316 2 18408038502784931276
2255824 54 18260833739244668996
22646028 28 18410290306883118802
23402539 116 17632853127849313253
23402655 69 18187927240261768028
23463225 33 18411418371590518318
23559900 14 18130499825067985048
2871803 45 18040711454922709842
42 15 18342458127435355779
465052 167 18270687588222906703
474 4 17971196065424402620
5104073 3 18412545396615269529
57096353 35 18335987553351515620
573450 72 18343299228250730969
581208 293 18040997349916490840
7364860 26 18129658750402442848
77492 1 18410296899842495464
77779 3 18409169900239317804

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
8.71
1.42
0.82
0.75
0
-0.01
-1.83
0.16
-0.04
-0.08
-0.1
-0.04
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.483

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$