126818468
  -OEChem-06192423273D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.5765    1.9204    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    1.1375    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.5241   -0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    0.7204   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -0.0940   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.3536   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.6895    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    1.9291   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -1.4048   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    0.2583    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.8669   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -1.0483    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.0446   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -1.1478    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.8781    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.1692   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    1.2500   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    2.8508   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -2.0541   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    0.8990    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -1.5252   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -2.8786   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -1.4340    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -2.1750    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -1.6885    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    0.1338    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126818468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
30
16
27
26
9
32
22
17
28
11
25
21
19
3
31
24
15
7
14
2
13
23
12
5
18
8
6
20
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.73
4 -0.18
6 0.48
7 0.14
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
078F18A400000001

> <PUBCHEM_MMFF94_ENERGY>
21.4441

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18040712533370931778
11127187 94 13406801007862664089
11132069 177 17775850111745035591
11137873 295 15719392798041434346
11221954 11 13396420441497427731
11578080 2 17968642912982159444
11769659 78 18187083983282905733
12173636 292 8935002534006890563
12251169 10 18343863299406796692
12382932 28 18202013135185530159
12633257 1 17775571952456782179
12824470 246 17968375766216378883
13083527 12 16770965899799523567
13296908 3 17313096454245546236
13693222 15 18411138060623758788
14123260 362 11815606532415738538
14420673 8 17836369242479827638
15342168 16 14476954627479312146
15375462 189 18263373653373795069
16945 1 18127718022506403637
17780758 139 18049420584249085930
17870717 6 12540977327145036378
17977361 122 18260263049175007843
1813 80 17604160224844581342
18186145 218 13190340183767161398
19050596 39 18412544323300602194
200 152 16587742019136297658
20361792 2 16950288390472643462
20671657 53 16298105384876958414
20871999 31 8357960165890872473
21501925 9 18128544936770291807
21650355 55 18413385432257694169
22079108 93 13901904553005622879
22445834 79 18189053110051079026
22646028 28 17748828509981380738
232386 152 18337965578869725007
23402539 116 18272644624673563213
23419403 2 15981398838940369549
23559900 14 17987539038491534308
24859131 72 18413105039602413534
27216 239 16630230463969018994
2748010 2 17765185803150530725
2838139 119 13900525611069365987
3082319 5 8574712408044250896
3086196 2 18412258424111983104
4072396 5 18341061731326968259
58807428 26 18197517138051395443
633830 44 11815632881602125916
7097593 13 18265893545563373242
90316 7 18411144601801467593

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
7.69
1.82
1.15
6.8
0.22
-0.11
-3.68
3.4
-0.77
0.11
0.31
-0.04
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.543

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
