11472103
  -OEChem-10101914523D

 33 35  0     0  0  0  0  0  0999 V2000
    0.3765   -0.4397   -1.0221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3415    0.8685   -0.2707 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.3190    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.0742   -1.4600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -0.1520    0.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -2.0572    0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    1.1390   -0.0872 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.7706    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    0.3191    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -0.5684    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    0.0894   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.0373    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119   -0.2141   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975    0.0723    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    1.7121    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    0.2731   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.1746    1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -1.2382   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    0.4082   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -2.2581    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    0.3599    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    0.2536    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -1.4610    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -0.0887   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    2.2155    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    1.7894    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.2821   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    0.3101   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.1386    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944   -1.4943   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -3.2977   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    0.5533   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.4678    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
11472103

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.37
11 -0.15
12 0.23
13 0.24
14 0.13
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 0.16
21 -0.15
24 0.27
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
4 0.03
5 -0.57
6 -0.62
7 0.91
8 0.17
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 6 acceptor
3 4 5 13 cation
5 4 5 11 12 13 rings
6 11 12 16 17 19 21 rings
6 6 8 9 14 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AF0CE700000003

> <PUBCHEM_MMFF94_ENERGY>
58.717

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978229684837447451
10912923 1 17676487289288295046
11045977 3 18130784598626837416
11089746 13 17967534605803984316
11315181 36 17968377947827338175
12107183 9 17683512940998514402
12236239 1 17748827431944459514
12403259 415 17846780732440226026
12596602 18 17386010602180411024
12616971 3 17022625294765937390
13402501 40 17989484117310698320
13403585 85 18412822520806004265
13533116 47 18199749150629318982
14251764 18 17385444340807119599
14386348 63 17703794734047395322
15183329 4 17530678823140835374
16079462 125 17846490444216971824
16988056 13 15234673831313639300
17844677 252 18341055223929431416
17980427 23 18260271884064576413
19489759 90 18412544327305678899
200 152 16515676767213976550
20281389 69 17748825211156529261
20511986 3 17822558490974287466
20645477 56 18411140221356227627
20645477 70 16271656590058744230
21033648 29 17489576870970750816
21424621 283 17915754076726027513
21792961 116 17418105296052441348
220451 1 17095243635834851802
22061861 79 17132122320865959766
221357 26 16128656327974151976
23081809 10 17603587465148789326
23402539 116 18408882957975032903
23557571 272 18272661155063344133
23559900 14 18272932734551462504
300161 21 18408882927736305162
345986 75 16661464256989836256
34797466 226 18058464247443652292
351380 180 18272087210246904648
3545911 37 18342461426001946127
4073 2 18113343041945319402
441001 317 18272371953714930657
5104073 3 16371293358784199472
5283173 99 18130508535230103937
542803 24 17748827427654753882
573450 72 18186798105917555819
5758199 1 17240484754441386556
59755656 215 18270968947177406886
6327066 14 17970619694120213917
67856867 119 18115874173140787652
9981440 41 18335425651650410611

> <PUBCHEM_SHAPE_MULTIPOLES>
404.36
16.91
1.6
1.12
7.12
0.01
-0.03
3.84
0.5
-3.6
0.09
1.83
-0.01
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.494

> <PUBCHEM_SHAPE_VOLUME>
224.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$