646118
  -OEChem-04192405073D

 44 46  0     0  0  0  0  0  0999 V2000
   -6.5850    0.5853    0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.1161    0.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.9727    0.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    1.3207   -0.3324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    1.7236    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    3.0660    0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.4199    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.9596   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.5132    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -1.5766    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -2.4176   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.0321   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.8174    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -0.9987    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -3.0896    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -0.5055   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -0.8384    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.6378   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    2.9577    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -0.3036    1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -0.1029   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.0641    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1360    0.9398   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    0.1544   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.0315    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -2.1289    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -2.1614   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -2.3048    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -2.9252   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -2.5810   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -4.1484    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -3.0347    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   -2.6354    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932   -1.2592   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896    0.3051   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.9282   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.1198    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.7627   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766    3.8071    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -0.1753    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.1619   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    0.0640   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593    1.7374   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396    1.3373   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646118

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
18
42
7
30
23
33
35
24
15
38
39
37
40
36
41
16
12
4
21
25
32
19
34
22
5
11
28
26
6
10
9
8
13
3
20
17
1
27
14
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.14
11 0.14
12 0.37
13 0.31
14 -0.14
16 0.06
17 -0.15
18 -0.15
19 0.37
2 -0.87
20 -0.15
21 -0.15
22 0.08
23 0.28
26 0.4
3 0.6
37 0.15
38 0.15
39 0.15
4 -0.58
40 0.15
41 0.15
5 -0.71
6 -0.57
7 0.07
8 -0.12
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 cation
1 2 donor
1 4 acceptor
4 3 4 6 13 cation
5 3 5 6 13 19 rings
6 14 17 18 20 21 22 rings
6 3 4 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0009DBE600000002

> <PUBCHEM_MMFF94_ENERGY>
70.8209

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122908621487873102
10673678 19 17533240754443524548
10763959 59 18333167263404060501
11421498 54 12973872702788912988
11578080 2 13335891403682358292
12236239 1 17489592276696771959
12730499 353 18261962941522621290
12838862 33 18341602738408551200
13402501 40 18333446526435606069
13583140 156 18335991972920998275
13878862 14 18263904623502098805
14294032 229 16342321064541903953
15003188 100 18335976563099956213
15183329 4 18273495646377718237
17844677 252 18340496650869450931
18335252 114 18340757145300342013
19489759 90 15051737473942395963
20511986 3 17560226037636721128
20612939 158 18342179998264815329
20645477 70 18343028812999884894
20832881 197 18261111812095935914
21033648 29 18040428936680396393
21033650 10 15265970747039926931
21120745 212 16743088486747158930
21478907 32 18123472670672873170
21641784 216 18116174211398746828
21792961 116 18188210889093473238
22122407 14 18342188735067111649
221357 26 18410571756306414221
22224240 67 8142077638020166062
22289505 5 18409730655802054660
23559900 14 18342174492116800626
2838139 119 18339918196670056461
29717793 49 17346887744964946396
3004659 81 17847059978133900023
335352 9 18412547630689281414
345986 75 18129940062222683066
4073 2 18114749355534074547
543358 83 18341897419850638270
57724786 102 18335147535322144781
58902169 19 18059561478812884445
9971528 1 18060418023755564120

> <PUBCHEM_SHAPE_MULTIPOLES>
442.55
15.72
2.78
1.06
18.91
0.99
0.01
0.08
3.69
-4.74
-0.59
1.07
-0.14
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.975

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$