3646
  -OEChem-09042105353D

 31 33  0     1  0  0  0  0  0999 V2000
    2.9599   -0.7425   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.6574    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.2841   -0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.1203   -0.3757 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6789   -0.2170   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.1925    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.9588    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.9690   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    1.0700    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -0.9300   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.8859    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.2163   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.1526    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945   -0.8789   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.4507   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -3.0098    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.7479    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    2.4426   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -1.7678   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060   -1.4353    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.7864    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    1.6575    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.9666    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.2231    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.7532   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -0.2672   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.5234   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.3667    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -3.1410    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -4.0001    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.5174    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3646

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.15
12 0.08
13 0.08
14 0.27
15 0.56
16 0.28
2 -0.36
23 0.15
3 -0.36
4 -0.81
5 -0.14
6 -0.14
7 0.14
8 0.41
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00000E3E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1754

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.7

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18201159978434210161
10967382 1 18411138068976251614
10980938 120 18410575046034857531
11132069 177 18412821378355376416
11471102 20 18411131459522808141
11578080 2 17025995121748258158
11806522 49 18341891956720614855
12032990 46 18341619212943035404
12553582 1 17545039299614120923
13140716 1 18195245748543551003
13221675 6 18342175566132573727
13380535 76 18408323302108722067
14178342 30 18268138765081141880
14251717 144 18411416237081436503
14325111 11 18412827988336554988
14614273 12 18260821566848507421
15196674 1 18412546500480015853
15309172 13 18337962284524274769
15375462 189 18341900649771403945
15442244 35 17979355261671222211
15536298 74 18201158763237676174
16945 1 18337952268644845933
18186145 218 18411985754013700620
19021347 11 18409446964263639923
193761 8 17978228257884145724
19591789 44 18411421695964160430
200 152 18130498709035552757
20201158 50 18407760339602493803
20510252 161 18273497892139764392
20645476 183 17752220623727984606
20645477 70 18342453708541957519
21267235 1 18340778099480297831
21501502 16 18266739074062372563
21524375 3 18341612654839243190
2334 1 17906733957454947615
23402539 116 18270952561354458870
23402655 69 18342168956631819973
23463225 33 18336826399082199840
23552423 10 18337393725512304789
23559900 14 18125150542200985650
2748010 2 17691689304182967804
2871803 45 18410851071162195967
3312278 4 18341333314630246137
335352 9 18051696542388504588
33824 294 18409165528379569323
34934 24 18340483353540004045
4072396 5 18263059094279886307
43471831 8 18408318865576310450
5104073 3 18412827966972222929
528886 8 18411695529966782488
53812653 166 18343018869886597320
54173680 148 17977387458033233042
7364860 26 18197218048949670734
81228 2 17617928579592629786
8809292 202 18188776170686544043

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
5.99
2.56
0.67
2.44
1.23
0.04
-0.31
-0.34
-0.71
0.43
0.05
0.1
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.147

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$