43518633
  -OEChem-04162403273D

 27 29  0     0  0  0  0  0  0999 V2000
    3.8514    2.6818   -1.3832 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -2.4377    1.1648 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -1.8262   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.9050    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.8467   -0.8903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.6722   -0.6877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    2.0495    0.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.2195    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -0.7031   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    0.0435   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4720    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    1.2979    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    1.0353    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    1.7623    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.7479   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.2632    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    1.1767   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -0.8345    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.3853   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.8820   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    1.4853    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    2.7255    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    1.3646   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105   -1.4509    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.7066   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652    2.7185    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    1.6711    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518633

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
20
30
15
14
24
10
3
17
22
11
2
6
26
12
7
21
4
25
9
8
27
18
28
13
29
16
19
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 0.18
18 -0.15
19 -0.15
2 -0.19
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 3 5 6 9 10 rings
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02980AA900000001

> <PUBCHEM_MMFF94_ENERGY>
65.4205

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412540998790219251
10498660 4 17989213641840132488
10616163 171 18272369780261532071
11578080 2 18122026936914673032
12107183 9 17834673799184504930
12173636 292 18058727992695371765
12236239 1 18410292497295126346
12403814 3 18260831454322307733
12553582 1 17843671399630990215
12788726 201 18130514114845756155
13167823 11 18410575080442204994
13583140 156 17678184797866016113
13760787 19 18413108333773458866
14386348 63 15841552980973105420
14790565 3 17843417189307459793
15342168 16 17677631884829347900
15442244 35 18193274092472449274
15669948 3 18130783469076831679
16752209 62 17988634207865474263
17492 89 18412545375188827367
18186145 218 17095243613884930514
18681886 176 18272928350175927650
19050596 39 18409448068339046232
200 152 18410005563536535670
20279233 1 15697995210953912092
20715895 44 17906168448034249673
21033648 29 15936682735608996828
21267235 1 18412833490142168926
21709351 56 18334293154667772820
2255824 54 18260269625371077658
23402539 116 18201995517324647004
23402655 69 18410577271276374748
23557571 272 17632578257993993186
23559900 14 17702672034123427190
23598288 3 18271812358415999159
23598291 2 18410014303989941190
2838139 119 17606386671804422517
3082319 5 18411419522668003914
312423 11 18411146835252662934
4409770 3 16246316939921443710
474 4 18041563641375703816
495365 180 15286176455048712056
5104073 3 18411417297922574186
57096353 35 18340768255494156132
573450 72 18342729698222958186
6034566 193 16737793672518166500
603831 33 18341607182834760382
633830 44 18261967322773956558
67856867 119 18338790217492406440
7097593 13 18194675960976229850
7615 1 18410568479203857336
77492 1 18409728447935721794
84936 182 18266743661457379000
9709674 26 18413113844370084574
9971528 1 18335700508487841890
9981440 41 17687463881789320208

> <PUBCHEM_SHAPE_MULTIPOLES>
359.81
9.55
2.4
1.08
0.61
0.43
-0.09
1.93
-1.14
0.56
-0.16
-0.06
0.08
-2.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.342

> <PUBCHEM_SHAPE_VOLUME>
197.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$