24180647
  -OEChem-04242405083D

 27 28  0     0  0  0  0  0  0999 V2000
    3.4124    1.4392   -1.0572 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.6486    0.0201 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    1.3968    1.1161 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -0.2117    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -1.6234   -0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.4596   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -0.1591   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.2867   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.5766   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.7857   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.0394   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -2.0756   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.0441    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.0161   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    1.4223    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254    0.2462    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    0.3064   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    0.4215   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -1.3619   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.6085   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -2.6054   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -3.1148   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -0.0698   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155    0.3387    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    0.4429   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    0.6475   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.0940    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  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 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24180647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 -0.15
11 0.07
12 -0.15
13 0.08
14 -0.15
15 1.16
16 -0.15
17 -0.15
18 -0.15
19 0.48
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.34
4 -0.53
5 -0.56
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0170F7A700000002

> <PUBCHEM_MMFF94_ENERGY>
46.957

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749391425564566115
11471102 20 18410572877250400982
11543360 7 15482392065936550409
11615757 297 18342458123504508791
12236239 1 17632291247063115111
12403259 415 17748826294136750989
12500047 106 16732703818270486203
12507557 5 18411417306370213147
12670545 47 17821733844674729555
12916754 54 18411133662978421447
13134695 92 18336823092184183494
13140716 1 18411134775185306890
13583140 156 16299207133918860375
15219456 202 18040718069483367727
15342168 16 18264495147098295173
15653759 3 17313106336823031555
16945 1 18340210691472363446
17349148 13 17988637476050775663
1813 80 17771359573514704526
18175812 5 17894916226128109623
18186145 218 18343305885281150263
18219364 16 18264775539537408329
19049666 15 17605267381413592055
192875 21 18130786733114683977
19862831 5 17418093230608312685
200 152 18201994392243688407
20612939 158 18411698781468080852
20645477 70 18409166588851512630
21033648 29 18040704862200794813
21639500 275 18341043094883654629
22854114 111 18412826888956393301
23175994 123 18189623743595575750
23402539 116 15554151581097072663
23493267 7 16878225264274231709
23559900 14 16660928781314258254
25 1 18411420643517370188
2748010 2 18265904725215701046
4409770 3 15392921094212606599
474 4 18342172314589291961
495365 180 18187629289885260483
5104073 3 18411981390485300939
602551 16 16226340295043902627
633830 44 18059871570529031061
77492 1 17632294554140408239
9971528 1 17988077790947615750
9981440 41 17195698492423348832

> <PUBCHEM_SHAPE_MULTIPOLES>
358.34
8.7
1.87
1.24
2.52
0.36
-0.25
0.73
0.42
-2.66
0.06
1.32
0.11
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.617

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$