6277688
  -OEChem-05211315013D

 33 35  0     0  0  0  0  0  0999 V2000
    2.4568   -1.5352    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692    1.5151    0.9647 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4764    0.2013   -0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    0.7035    0.2250 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8989    0.0820   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -1.2846    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.6999   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    0.5292   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -2.2481    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -0.3344    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.4165   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.7801   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.9850   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.0191   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -3.7068    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.1494    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -0.0043   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    2.2363   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    1.1694    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741    0.3185    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.4997   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    2.4790   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    2.1760   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    2.4692    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    2.8706   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -4.1022    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -4.2437   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -3.9175    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572   -0.9821    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    0.0094   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    3.2513   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    1.3674    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    0.3804    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6277688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 0.14
11 0.03
12 -0.15
13 0.14
14 -0.15
15 0.14
16 -0.15
17 -0.18
18 -0.15
19 -0.15
2 -0.52
20 0.05
21 0.15
25 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
4 0.84
6 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
5 1 5 6 7 10 rings
6 5 6 8 9 11 12 rings
6 7 10 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
005FCA3800000001

> <PUBCHEM_MMFF94_ENERGY>
56.2771

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18408317774796710581
10411042 1 17617941327035348571
10493431 412 18338800121127529273
10967382 1 18409444787311092470
11471102 20 18410008810431441839
11578080 2 13408521799537725061
12107183 9 17478337427247281881
12236239 1 17917710189072704573
12390115 104 18196390301192627504
12592029 89 18335137549190547738
12644460 14 18186796946566393754
12969540 114 18262219102024951527
13140716 1 18335699468278120658
13583140 156 16299203826847017396
138480 1 17833830469550654314
14787075 74 18273492390613419633
14790565 3 18410579508575112421
15196674 1 18337952406368486638
15475509 35 16443623472285533538
16945 1 18337380540047440006
19591789 44 18194121811711211902
19784866 170 18334299751468559145
19784866 9 18412826854675737601
20157964 124 18338796703156604981
204376 136 18409730681466480143
20739085 24 18188783750897840892
21054139 6 18270949246215278175
21236236 1 18338515373834619215
21267235 1 18336267839181532018
21307412 95 17915489176107474254
21421861 104 18045219336864492739
21452121 103 18410291367771475160
21524375 3 18272369780197760630
22182313 1 18195553542785082311
23184049 59 18334015003420846460
23402539 116 18271518792715635324
23402655 69 18201998854171247294
23559900 14 18270962475220776064
23569917 315 18412543231995151455
25147074 1 18267845311451451566
2748010 2 18336274547261390270
293599 30 18411139164451556844
335352 9 18410573994627700414
33824 294 18335702702414705747
34797466 226 15913046585844825089
34934 24 18336822108747455288
350125 39 18337110060487648428
42630746 31 18412826854586339447
44154327 71 18334861653539897684
474 4 18411982455552449347
474229 33 18408882949448278167
5104073 3 18262509433614616872
58807428 26 18334563664482538394
59755656 215 18340494383226757414
633830 44 18344146981775379295
69090 78 18409724105908401838
7364860 26 18267867181535530246
7832392 63 18265611177423167596
8272917 22 18341616953938112679
9709674 26 18269276945022163582
9999458 23 18335706001018291046

> <PUBCHEM_SHAPE_MULTIPOLES>
389
9.95
2.86
0.71
7.98
2.2
0.02
-6.77
1.19
-0.83
0.11
0.39
-0.09
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.861

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$