107950
  -OEChem-05082410433D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.5818   -2.1728    0.6073 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446   -0.8211   -0.0704 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -1.6338   -1.4945 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4274    0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.3906    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    0.1750   -0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -1.1604    0.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.9499    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    0.7793   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.6061   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.1297   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    1.9880   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    0.0309    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -1.5035    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    1.8549   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    2.1896    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    1.2708    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    2.3501    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -1.1233   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -2.8320    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -1.0998   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    2.9267   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    2.6888   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    3.0456    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    1.4150    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    3.3132    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -3.5428    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -3.2245   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -2.7824    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107950

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 0.14
11 -0.15
12 -0.14
13 -0.14
14 0.01
15 -0.11
16 -0.15
17 -0.15
18 -0.15
19 1.16
2 -0.34
20 0.18
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.34
4 0.51
5 -0.65
6 -0.34
7 -0.34
8 0.09
9 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
3 4 6 10 cation
3 4 7 14 cation
5 4 6 7 10 14 rings
6 4 5 9 10 12 15 rings
6 8 11 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001A5AE00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9927

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.062

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342455920165037517
10616163 171 18413111636577312495
11806522 49 18408604773238715284
12107183 9 17690282612188834648
12553582 1 18271516602372413703
13167823 11 18412265021266139332
13544653 18 18336831995567004841
13583140 156 17845916468982781568
14178342 30 18266726992556817640
14576447 43 18409167718902255790
14965852 173 18411419466765279601
15099037 8 18411138013263307993
15196674 1 18410576167364362472
15352361 1 18410012139009919163
15442244 35 18265616485564980040
17357779 13 16950277403762067636
17492 89 18411703140718201679
17857418 61 18410288103554158139
18186145 218 17312818303463006009
19050596 39 18411986844766549664
19141452 34 18193278490049851520
19422 9 18410859849664151916
200 152 18410572907352231613
20261772 1 17846777442237074630
20281475 54 18336264531587150688
20291156 8 18411698781251887084
20645477 70 18113616828439322674
21054139 6 18335706074617888230
21267235 1 18411147938816424543
21634736 98 18337109063495715694
21673915 165 18410855447654969970
221490 88 18262807383558444584
2255824 54 18260838124443396412
22646028 1 18410856551145014892
22646028 28 18412262839333095205
23402539 116 18408038494337499500
235170 7 17168412870087377439
23559900 14 18410848893187061128
23598288 3 18131630084704249997
2871803 45 18334290980923781638
3004659 81 18259979401118509087
312423 11 18338251425991468796
4214541 1 18339081492930352121
4283 87 18409440380205791466
46194498 28 17096644495131360815
4921388 177 16443355320682204051
5104073 3 18342459231442717144
559249 180 18338231540682888521
58051976 100 18410295774476824085
602551 16 16199861886162425318
633830 44 16733277746012824020
67856867 119 18337388344346245912
9709674 26 18410019805785512162
9981440 41 17759244389885562480

> <PUBCHEM_SHAPE_MULTIPOLES>
369.85
9.79
2.74
0.79
0.03
0.5
-0.09
4.5
-0.55
0.12
0.29
0.3
0.1
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.85

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$