5359353
  -OEChem-04172423523D

 43 47  0     1  0  0  0  0  0999 V2000
    2.0029    0.3456    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    2.0574   -0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -2.1245    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.0433    0.4756 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3390    0.6742    0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3044    1.2239   -0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0302    1.3820    0.6967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4035    0.1396   -0.7786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1352    0.4625    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.6393    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    1.6660   -1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.2200   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.3877    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -1.5727   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    2.0158   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    2.6580   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.7901    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    2.4607    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -0.7384    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.7547   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.9531    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -2.9485   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    2.1274   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    0.5165   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.4401    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.0091    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    2.1362   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    0.8109   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -1.1371   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -2.0477   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.4482    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.2929    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.5550   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    2.9700   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    2.0340    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    2.9591    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    3.2279    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.8098    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025   -0.3922   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -0.6084    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -3.5265   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -3.8797   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.0025    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.14
13 0.27
14 -0.14
15 0.45
16 0.06
17 0.08
19 0.27
2 -0.57
20 -0.15
21 0.08
22 -0.15
3 -0.53
4 -0.81
41 0.15
42 0.15
43 0.45
5 0.14
7 0.34
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 1 5 7 10 17 rings
6 10 14 17 20 21 22 rings
6 4 5 6 8 9 13 rings
6 5 6 7 11 15 16 rings
6 5 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0051C6F900000001

> <PUBCHEM_MMFF94_ENERGY>
75.5678

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17604169093424227511
10948715 1 18047766076308971189
11578080 2 17556819669220963817
12035758 1 17903634082242571993
12423570 1 13755521201174346733
12592029 89 18117291447628084493
13027679 85 17985811658316204904
13140716 1 18196358424156782210
141345 1 17474156361840301949
14142880 1 17622160166372598096
14181834 199 18337406988292193775
144361 1 18189600812675440028
14817 1 16905520966798772060
14955137 171 18201730547902428394
15881359 60 18124565653369993691
16945 1 18199728388529972169
17357779 13 18051957148240404455
19591789 44 17979081805293458262
19868273 325 17975420113676494278
21029758 27 18336829680474488166
22182313 1 18193251045714790660
2334 1 18124580140268543262
23419403 2 18123443052013904233
2748010 2 18051950559945168718
3060560 45 18190186882369315821
576247 118 17900288336782924267
81228 2 17473562251762017914
8272917 22 18337687381564841259
90525 40 17685504534096845845

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
4.28
3.29
1.67
2.84
0.65
0.13
1.34
0.89
-2.69
-0.91
0.29
-0.83
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.722

> <PUBCHEM_SHAPE_VOLUME>
224.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$