56928028
  -OEChem-04192418173D

 45 48  0     0  0  0  0  0  0999 V2000
    2.4451   -3.5800   -0.0461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -2.3217    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    2.4880   -0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    1.7614    1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684   -2.2202    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    0.3550   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -3.0529   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -2.6687    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -1.0589   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -2.9793   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -2.5489    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.1604   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -1.2191    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -0.0209    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.2348   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.3848   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.1500    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    2.3642   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    0.9765    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    2.2318   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.1476    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    1.2198    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.4761    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    1.0297   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    1.5423    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    1.0959   -1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.3522   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -4.0887   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -2.7193   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.7026    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -2.0644    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -3.6320   -2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.9838   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.5187    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -2.8894    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.3633   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.1178    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    3.3540   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    0.8742    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6961    3.1081   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    1.6216    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.8496   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    1.7407    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573    0.9525   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7823    1.4045   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56928028

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
3
4
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.46
10 0.23
11 0.23
12 0.12
13 0.47
14 0.09
15 0.09
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.54
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.84
6 -0.54
7 0.37
8 0.37
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 1 5 7 8 10 11 rings
6 14 15 17 18 19 20 rings
6 22 23 24 25 26 27 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0364A71C00000001

> <PUBCHEM_MMFF94_ENERGY>
100.0038

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18114188574781776226
1100329 8 17334504800010425841
11963148 33 18262234555893451643
12156800 1 15793739644435462346
12422481 6 18189315906468058530
12592029 89 18261114062605557776
12788726 201 17539425627150080966
13140716 1 18120096075027725617
13540713 4 18190471455024690285
13617811 41 18261117374516707245
14466204 15 18411132562923734728
14790565 3 18335988686991506892
14840074 17 17022910089858032324
15042514 8 18049445043655520579
15927050 60 18412823603333714782
16752209 62 18265610064720559482
20554085 129 18058710464859848096
20567600 347 18408326570937465366
20642791 35 18265336101267648683
20691752 17 17241051985828309971
20905425 154 18411422782374595694
21033648 29 17987788747895885632
21279426 13 18342183237134179142
22182313 1 18267328532670626055
23366157 5 17896883153424465371
23559900 14 17982447101348953927
3298306 158 18342459253117798638
338550 245 18261110777551616390
3411729 13 18335419019655753147
350125 39 18263362486849163628
4093350 32 17346044355485825765
5104073 3 18263935333030026705
5265222 85 18194692695081119884
5385378 56 18341903943837188115
59755656 215 18411141290629056844
59755656 520 18412537734704849388
7364860 26 18270115691451382119
9981440 41 18334298686327616147

> <PUBCHEM_SHAPE_MULTIPOLES>
531.93
10.91
4.1
1.18
0.76
3.72
0.03
-9.08
-0.33
-1.55
-0.11
-1.23
0.27
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1156.759

> <PUBCHEM_SHAPE_VOLUME>
290.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$