4474062
  -OEChem-10131908463D

 26 27  0     1  0  0  0  0  0999 V2000
    3.5579   -0.2501   -0.3585 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6092    0.1922    0.2106 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -2.2482   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    1.0766   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.6461   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.6408   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -0.7177   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    0.0351   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.0802   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    1.2829   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.9174    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.7451   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    3.0439    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.1078    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -1.4358    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -1.2502    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    2.1446   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.9367    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -2.7885   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    3.2285    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    3.3261   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    3.7228    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -2.2288    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -1.3503    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.2471    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.7606    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4474062

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.25
10 -0.05
11 -0.15
12 -0.15
13 0.37
14 0.19
15 -0.15
16 0.19
17 0.15
18 0.15
19 0.15
2 -0.19
23 0.15
3 -0.57
4 -0.5
5 -0.57
6 0.1
7 0.09
8 0.07
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
004444CE00000001

> <PUBCHEM_MMFF94_ENERGY>
47.3431

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410568522148677743
10130415 120 18335420187849856315
10967382 1 18411421717216976614
11132069 177 18341890792536661594
11471102 20 18411134745009148863
12032990 46 18411708698405246166
12382932 28 18341335508952164139
13132413 78 18340490070330856548
13140716 1 18340203097832592552
13221675 6 18411141346057527463
13380535 76 18411421700253937431
13862211 1 18411414012452212735
15196674 1 18411139159903375495
15375462 189 18186516605234215266
15536298 74 18200595933496184640
16945 1 18339928108245988124
193761 8 17834961871183353079
200 152 18059568135859406679
20201158 50 18410295809026362327
20510252 161 18272089340682909824
20588541 1 18411423903524213303
21029758 11 18342734135414941037
21267235 1 18409740538295365018
21501502 16 18194687192510380887
2334 1 18195809802071458500
23402539 116 18272079496338045703
23402655 69 18342730777188067149
23419403 2 15974335609980743446
23463225 33 18408322202823596750
23559900 14 18343306964183059412
2748010 2 18268145546718171468
335352 9 18266742372454948396
34934 24 18411132554275335775
4072396 5 18338221683400868843
5104073 3 18410857685063900219
528886 8 18412824711244560883
53655031 270 18409729534541348682
537710 114 18409173224760490780
53812653 166 18343020012221024562
57005193 9 18412819166811157351
7097593 13 17682384855069934290
7364860 26 17982452903527997857
81228 2 18194418709324723312
8809292 202 18260834846961284987
90316 7 18262790766435841744

> <PUBCHEM_SHAPE_MULTIPOLES>
309.13
6.67
2.4
0.71
1.03
1.09
0.08
-1.07
0.79
-0.09
0.03
0.37
-0.12
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.565

> <PUBCHEM_SHAPE_VOLUME>
177.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$