5310966
  -OEChem-09042101263D

 29 32  0     1  0  0  0  0  0999 V2000
   -2.7924   -0.0002    1.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.3915    0.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    1.3914    0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.1879   -0.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1833    1.1881   -0.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7497    0.0003   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -0.6994   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.6995   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -1.2400    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142    1.2398    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.4073   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    1.4073   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -0.7098   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    0.7097   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -0.6849    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    0.6849    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -2.1266   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    2.1270   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    0.0004   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    0.0004   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.4551    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -2.0609    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    2.0606    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764    1.4551    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -0.0001    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -2.4934   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    2.4934   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -1.2607    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    1.2606    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310966

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.9
10 0.27
11 -0.15
12 -0.15
13 0.31
14 0.31
15 0.16
16 0.16
2 -0.62
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
4 0.14
5 0.14
7 -0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 2 acceptor
1 3 acceptor
6 2 3 13 14 15 16 rings
6 7 8 11 12 13 14 rings
8 1 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
005109F600000001

> <PUBCHEM_MMFF94_ENERGY>
56.7849

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408876335198986772
11132069 177 18341602707853098264
11471102 22 18261966222729526674
12032990 46 18407761439151122830
12251169 10 18411709785253342827
12382932 28 18343024358743810833
12491281 212 18131356297296570432
12696612 119 18336555987688101268
13024252 1 15647050456899876799
13140716 1 18410571743452810024
13221675 6 18410008836633801222
13296908 3 18113898256176713226
13693222 15 18259987101783822411
14144814 61 18413103970302846922
14289901 80 16515405183557497884
15219456 202 18334012782933160918
15309172 13 18342458148952682694
15536298 74 18272365374246844302
15653759 3 17748829604891865216
15775835 57 18202567276018667497
16945 1 18410856551181724014
17844478 74 18041002838293916468
18186145 218 18202004326487109380
200 152 18129931378041455327
20279233 1 17894624850998385486
20525323 117 18202281411722446007
20645477 70 18338221675053813534
21267235 1 18411422817045472862
21501502 16 18412542128329675318
2334 1 18410570721182021716
23402539 116 16486962999964976309
23463225 33 18408882932395042124
23493267 7 17458898219891135284
23557571 272 14189570866706890227
23559900 14 18261944143104777378
2748010 2 18409442562148781340
5104073 3 18410568483936616880
63268167 104 18413100675762309016
77492 1 17703788128255695350
8809292 202 18186804647332063250

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
6.37
1.63
1.01
3.88
0
-0.1
0
-1.09
-0.03
-0.02
-1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.343

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$