3721046
  -OEChem-04182419083D

 21 22  0     0  0  0  0  0  0999 V2000
    4.2551    1.3646    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -1.2825    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    2.5217    0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.6149    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.3583   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -1.4124   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.2691    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7925   -2.2458    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    0.6324   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894   -0.7586   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    1.2999   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.4972   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.8321   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.7637    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323   -0.7455    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -1.6140    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -2.5847   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    2.3728    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -2.4284   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3721046

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 0.13
14 0.07
15 0.63
16 0.63
17 0.48
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.37
3 -0.52
4 -0.52
5 -0.55
6 -0.55
7 0.91
8 -0.56
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
1 8 acceptor
6 5 6 9 10 15 16 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0038C75600000001

> <PUBCHEM_MMFF94_ENERGY>
48.5134

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.872

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411971451630348810
10608611 8 18412260640478924000
10616163 171 18412263917365222423
10967382 1 18338517413315746149
11132069 177 18410568470672003552
11806522 49 18264204892775791103
12032990 46 18410577326668006722
13140716 1 18339073800875696122
13296908 3 18412263943424708726
13380535 76 18340767027255055831
14144814 61 18410855481840433682
14325111 11 18410573994036953728
14790565 3 15522944572431862147
15196674 1 18410575102265025698
15219456 202 18413672417761770070
15442244 35 18337389319002570138
15536298 74 18413670219017998370
16945 1 18194402186632676871
17492 89 18410575093544131786
18186145 218 18040711450938966022
19422 9 18334859428662182190
200 152 18059286665024701903
20510252 161 18343023328041317889
21267235 1 18410301293420251794
21501502 16 18409167722680264774
221490 88 18410017667044539194
2334 1 18411136973764865863
23402539 116 18268140036602392903
23463225 33 18408604772995888380
23557571 272 18272100430240631478
23559900 14 18199183984920983950
2748010 2 18411981368656613671
2871803 45 18335132141816302015
3312278 4 18341897393674652785
335352 9 18194683666104821814
4214541 1 18410573959540097796
5104073 3 18411135844584145842
69090 78 18341327812729342391
77779 3 18410857663805113270
7832392 63 18337952290293716748
8809292 202 18335143076576028579
9709674 26 18410299146258454614

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
7.45
2.24
0.57
2.4
0.18
0
-0.37
0
-1.46
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.396

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$