56589400
  -OEChem-04252408163D

 47 50  0     1  0  0  0  0  0999 V2000
   -4.3056   -2.4120    1.1055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.6194    1.8717 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.8181    2.2866 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -1.1249   -2.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.4645    1.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    3.4615    1.7228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    4.0822    0.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -1.8821    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.4532    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -1.8007   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    0.1710   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.0142   -1.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2299    0.4161    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.9429   -1.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178    2.2081   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -2.5742    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -2.7157    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    2.3164    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.2074   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    3.3347   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383   -0.3695    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    0.0456   -2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    3.7867   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.1079    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.6931   -2.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169   -1.2697   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -1.7252    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    0.0536    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.5110    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -2.8054   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -1.3709   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    1.3829   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -3.5926    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -2.6384    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -2.0261    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -3.7378    0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -2.2907    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.7832    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    3.8747    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    4.8474    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.2511    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.4893   -3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    4.7922   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    3.1270   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    3.8133   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.8189   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -1.8410   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56589400

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.06
11 -0.12
12 0.42
13 0.03
14 0.49
15 -0.12
18 0.49
19 -0.14
2 -0.34
20 -0.04
21 -0.15
22 -0.15
23 0.14
24 -0.14
25 -0.15
26 -0.15
27 1.16
3 -0.34
39 0.4
4 -0.57
40 0.4
41 0.15
42 0.15
46 0.15
47 0.15
5 -0.62
6 -0.45
7 -0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 6 donor
1 7 donor
3 5 6 18 cation
3 8 16 17 hydrophobe
5 6 7 15 18 20 rings
6 19 21 22 24 25 26 rings
6 5 11 12 13 15 18 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
34

> <PUBCHEM_CONFORMER_ID>
035F7C5800000001

> <PUBCHEM_MMFF94_ENERGY>
79.7538

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18058454386093355760
10906281 52 17414141422805169804
11387372 6 16824732667070928170
11578080 2 17894915174014369813
11582403 64 15522265919737815613
11640471 11 16841918514526487581
12156800 1 16245538614237388443
12160290 23 17981056205943569045
12363563 72 18340753876007407334
12506688 2 18187935022500032106
12553582 1 18272655657827355342
12788726 201 18052240809212907029
13134695 92 18269538576579748436
13140716 1 18341333292664779784
133893 2 17984693678386883863
13533116 47 18120386608112180003
13583140 156 17983308298679953051
13681431 1 18339645662633432332
13965767 371 17560806570991060969
14790565 3 17909809265904394736
14844126 61 17767935689984455414
17921350 177 16107639210163490043
20197701 30 9925070986088626029
21756936 100 16331618799850487873
23559900 14 17676474081889509134
238918 7 17266127323557772873
31174 14 18194123138576531431
3380486 145 17703219599160888382
3383291 50 16690194246256870543
35225 105 17837783222346868499
404807 78 17751921312534004413
484985 159 17753614546400187114
539174 4 17415828335086154337
550186 83 16319021325726487193
57527295 17 17831534809678311615
59554788 281 17402331473599674444
7097593 13 18198357340896624627
81228 2 18124881157304122964
8509985 295 18121535447328009377
8988823 20 18124036999522137331
9981440 41 16838506352167926230

> <PUBCHEM_SHAPE_MULTIPOLES>
513.01
6.42
4.48
2.21
3.88
4.12
-0.36
-6.6
1
-2.68
2.19
-1.25
-0.85
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1132.673

> <PUBCHEM_SHAPE_VOLUME>
279.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$