52693652
  -OEChem-05062416213D

 34 37  0     0  0  0  0  0  0999 V2000
   -2.8491   -1.3658   -1.2816 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    1.5822   -0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    0.8164   -0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.3354    0.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    0.2956    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.6648    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -0.0734   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    2.5208   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    2.0269   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -1.9884    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -1.3944    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.3222    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -2.3516    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -0.4798   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    0.3847    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -0.5459   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -0.8798   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297   -0.5451   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    1.2122    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    0.2844   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    1.1524    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    2.6684    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    3.4738   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    2.7680   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.8386   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -2.7535    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953   -1.6876    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    0.4573    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -3.3817    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -1.6444   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -1.2204   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    1.8940    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718    0.2494   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6422    1.7901    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52693652

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 -0.15
12 -0.18
13 -0.15
14 0.04
15 0.23
16 0.33
17 -0.11
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 0.08
6 0.03
7 0.08
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 14 15 16 rings
6 14 15 18 19 20 21 rings
6 2 3 5 7 8 9 rings
6 5 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03240A9400000001

> <PUBCHEM_MMFF94_ENERGY>
62.3267

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17974847273511324922
10554248 39 18058441007491502765
10595046 47 18413386562155768319
10638233 991 18413671327093576753
10670039 82 16988296286688772672
10693767 8 18200602381033939670
10912923 1 18343017779381642003
12107183 9 17692534416576932147
12236239 1 18343300362354276903
12403259 415 17458057136740751271
12596602 18 18333453140938189723
12616971 3 18411409601177921527
12730499 353 17967537869715599826
12788726 201 17632305536124040513
13167372 99 18340207384511075929
13167823 11 18342452651595185799
13533116 47 18334293132612953794
13785724 45 17693381036051781342
13878862 14 18190720021197627837
13955234 65 17967806107824871578
14251764 75 16809288290980686188
14341114 176 18260554398507787321
14464042 87 18130793330322088000
14528608 73 18341612650296297669
15081414 286 18040435512138554076
15183329 4 18060703888104825309
15250474 111 18200295706671836807
1577012 14 18272933813047338913
17834072 33 18412542124193203855
17844677 252 18187927218770964493
18681886 176 17703785947003315050
19427546 62 18188212108516070930
20157964 124 18335420158059495699
20511986 3 18201143416982203249
20612939 158 18408041810278923406
20645477 70 18409164373028371230
21033648 144 18262226824181100799
21033648 29 17023172821702607165
21033650 10 15984563129793261035
21065198 48 18413106173853405855
221357 26 18334856083025220116
23081809 10 18202559571459242095
23402655 69 18341894125573792550
23522609 53 17987820582631372521
23559900 14 18334855047457943514
29717793 49 17917715682388701926
300161 21 18273207603763119611
3004659 81 18131071494168955382
335352 9 18408044018667755726
34797466 226 15913045473205358296
3545911 37 18260548947877855543
397830 11 17531826761031133553
4073 2 18040721414878341635
474 4 18188209917813438652
497634 4 18337381751829585407
5104073 3 18188204402938482738
542803 24 18342457036861919663
543358 83 18411982460164070538
543368 44 18270679887140634509
54446538 1 18412824664437816057
57091435 61 17985536986969248520
633830 44 18408881841078268646
67856867 119 18271516580781247024
8272917 22 18411702063155845934
90127 26 17749387014817581141

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
16
2.16
0.97
10.78
0.38
0.08
4.15
0.47
-3.34
0
0.68
-0.04
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.588

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$