44564
  -OEChem-05062402553D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.0005    2.5494    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.9574    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.9577    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108    0.6815    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111    0.6810    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    2.4629   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.4626    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    0.7810   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7809   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -4.5668    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.1164   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    0.1164   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8138   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -1.2785   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -1.2785   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.9759   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104    0.2184    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.2181    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.2689    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.2685    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.8817   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -1.8817   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.7973   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    1.7971   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    1.3356    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423    1.3349    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  3  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44564

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.56
11 0.12
12 0.12
13 0.18
14 -0.15
15 -0.15
16 0.07
17 0.63
18 0.63
19 0.48
2 -0.57
20 0.72
21 0.72
22 0.15
23 0.15
24 0.37
25 0.37
26 0.5
27 0.5
3 -0.57
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 4 6 20 anion
3 5 7 21 anion
6 11 12 13 14 15 16 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>
3

> <PUBCHEM_CONFORMER_ID>
0000AE1400000001

> <PUBCHEM_MMFF94_ENERGY>
51.4819

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.037

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18410291445033478604
12293681 160 17918276441376007400
12788726 201 17903063774804834338
12969540 114 18335403686590962204
13140716 1 18335420123420819387
138480 1 17762338007140696514
14790565 3 18410859858175406948
15196674 1 18410575088958091686
17539 30 17911512417667754606
19591789 44 18410853265399951495
19784866 170 18335985281393073225
19784866 34 18411135805924086631
19784866 9 18340202977858422755
204376 136 18410576188633373251
20602899 9 15267070289012016574
21033648 29 18270674376238892513
21054139 6 18342164614504455359
21236236 1 18339642356036193167
21421861 104 17829047619944705459
21521721 280 18343026622708755337
22182313 1 18195273137244685263
22224240 67 18412545436003126059
23402539 116 18271801350029554692
23557571 272 18127985315659176654
23559900 14 17977660918548351795
293599 30 18410575097701169480
335352 9 18410856564889604340
350125 39 18265050233224572786
3759504 43 18335983159304890519
474229 33 18409166614773946201
5104073 3 18334858303085209513
5486654 2 18411422825661774724
59755656 215 18340212886759515974
59755656 520 18335697265234107078
6138700 20 18267027146499961158
633830 44 18271804583971104319
7364860 26 18123469380332538855
77188 2 17329709821254282663
9709674 26 18270969059141929590

> <PUBCHEM_SHAPE_MULTIPOLES>
383.88
10.95
3.65
0.58
0.01
4.13
0
-8.46
-0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.132

> <PUBCHEM_SHAPE_VOLUME>
213.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$