3243025
  -OEChem-05052417553D

 27 28  0     1  0  0  0  0  0999 V2000
    2.0379   -2.2569    0.5326 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3864    0.3035 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -2.2589   -1.4615 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    0.0922   -1.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.2419   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    0.2311    2.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    2.3673   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    0.3078    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -0.3119   -0.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7152    0.1170    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.1979   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.3036    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.8440   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.2464   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.4505    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130    0.3836   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.4842    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5997   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.0348   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    0.4962    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.1766   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    0.5413    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    0.4165   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211    0.5957    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.7401   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.5927   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    3.1239   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3243025

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
3
7
10
9
8
4
5
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.57
11 0.08
12 0.12
13 1.02
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 0.06
2 -0.34
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.34
4 -0.36
5 -0.43
6 -0.57
7 -0.57
8 -0.55
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 11 12 14 15 16 17 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00317C1100000001

> <PUBCHEM_MMFF94_ENERGY>
45.4211

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18337399347466317614
10922049 32 18041849522740895020
10948715 1 17968942014482903300
11725454 13 16808381094854959653
12119455 92 18187081806003836828
12326174 3 18114456773534013728
12423570 1 14898398306168344602
12592029 89 18333732425175546050
13538477 17 17346589756213360023
14289901 80 18411984659440345609
15219456 202 17821731628223581117
15775835 57 17968937629405826628
16752209 62 16271651062478252753
16945 1 18335979800608374800
1813 80 17769385924336106542
18186145 218 18200322129252028028
19786989 88 18333447655758452585
20233049 118 16916792820926056241
20473742 2 18186798050504915702
20559304 39 17131545034201103103
20645476 183 17989488537380282397
21524375 3 18264208191484559452
22112679 90 16988012565454254305
2255824 54 18340488846534364871
232386 152 16773218596913194119
23382010 3 17773599519023239496
23419403 2 17609826038089775290
23557571 272 17022916665763912473
23598291 2 17771646567513450841
25 1 18340779216219377972
298252 57 18263647436528607648
3060560 45 18339356465268580860
430814 3 18272654592353355052
4340502 62 18196396860383220515
528886 8 18341618165066246440
77492 1 17846500292518972061
8030462 33 17775560936408927673
81228 2 17184467058360003872
8272917 22 18341342080832401621
9981440 41 16481324923244384712

> <PUBCHEM_SHAPE_MULTIPOLES>
340.73
5.37
2.1
1.58
2.75
0.91
0.36
-2.85
-0.93
-2.28
-0.46
0.28
0.04
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.025

> <PUBCHEM_SHAPE_VOLUME>
183

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$