828049
  -OEChem-09272321053D

 26 27  0     0  0  0  0  0  0999 V2000
    4.1235   -1.4346   -1.2997 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    1.8019   -0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -1.2568    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096    2.0398   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.1785    1.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -0.3843    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    1.0020   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -0.9925    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.1453    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.2308    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    1.6483   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.5115   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    0.8824   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909    1.2487   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.9401    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -0.5486   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347   -2.0769    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -2.2318    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    2.7321   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.4329   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    3.0094   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    0.0681    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -1.2962   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522    0.0299   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -1.6619    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.8868    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
828049

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.38
10 0.03
11 -0.15
12 0.08
13 -0.15
14 0.59
15 0.43
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.4
25 0.37
26 0.37
3 -0.36
4 -0.85
5 -0.8
6 0.03
7 0.08
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 donor
6 2 6 7 8 10 14 rings
6 6 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000CA29100000001

> <PUBCHEM_MMFF94_ENERGY>
61.9948

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268166283500596566
10967382 1 18338235002062720617
11471102 20 18410007784414241029
11543360 7 15719403848976702955
11769659 78 18408599266710716777
12032990 46 18341898458889780662
12916754 54 18343025492994998019
13140716 1 18339356362279218296
13288520 33 18341055112191768350
13675066 3 17632009767258479315
13862211 1 18410005538321029051
14115302 16 17821739359318006647
14178342 30 18125714587376121858
14252887 29 18202565055963907970
15196674 1 18410574007227817229
15375462 189 17968941864274911186
15442244 35 18410856529580605192
15536298 74 18341612646091111464
16945 1 18266176119713997420
17804303 29 18340491079642642789
18186145 218 18040712580436107167
18522853 276 18413103961560029201
19422 9 18272096002081960753
200 152 18131344211907374415
20281475 54 18263928735311230818
20559304 39 18412544327595705808
20645477 70 18411698820170486511
20871998 22 18270964540366601678
20871999 31 18265065656225500726
21267235 1 18410864251968785007
21501502 16 18410296908274440897
21501925 9 18411128143560025344
221490 88 18336836397523634283
2255824 54 18113622309123625382
22959321 4 18408602569588014201
2334 1 18337952393420489064
23402539 116 18271515434589468407
23463225 33 18409165515141077056
23559900 14 18409447024461578456
2748010 2 18409724075780535196
2871803 45 18333446547746580527
29717793 49 18059851766956945519
312423 11 18339098045887226769
3286 77 18040989623001299990
335352 9 18338798893162638853
465052 167 18341904021268561815
5104073 3 18411139160541575921
5374978 207 18411695517329807161
7364860 26 18271527602163453712
8809292 202 18187932810918961459
9709674 26 18337675337880762467

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
8.43
1.92
0.81
3.5
0.77
0
-3.77
0.53
-0.71
0.11
-0.84
-0.25
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.361

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$