68632730
  -OEChem-04262415463D

 43 46  0     0  0  0  0  0  0999 V2000
    2.1955    0.0542   -2.2575 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -3.0574    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -1.9550    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    3.3832    0.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    2.5243    0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    2.4370    0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -3.2893    0.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    1.4165    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    2.7812    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    0.5254    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    1.3299    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    1.1040    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.1503    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -0.8725    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    3.2946    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    0.2364    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.7071    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.1527    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    4.8028    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.4523   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.3891    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.5943   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -1.5312    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -2.1339    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -3.5412    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -2.3639   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -1.2638    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    4.3520    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    0.6457    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    5.2394    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    4.9723   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    5.2350   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    0.0678    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -2.0547   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.9426    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -3.2714   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -3.2291    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -4.6347    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -3.0030   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.9372   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -1.4941   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -3.6804    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -3.7263   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68632730

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
11 0.23
12 0.31
13 0.05
14 -0.15
15 0.16
16 -0.15
17 0.08
18 0.08
19 0.26
2 -0.36
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 0.1
25 0.28
26 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
33 0.15
34 0.15
35 0.15
4 0.31
42 0.4
43 0.4
5 -0.71
6 -0.62
7 -0.9
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 4 5 8 9 11 rings
6 10 12 14 16 17 18 rings
6 13 20 21 22 23 24 rings
6 6 8 9 10 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0417409A00000001

> <PUBCHEM_MMFF94_ENERGY>
101.2717

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.874

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907552768145009586
10411042 1 18410572877298438851
10616163 171 18048599214139084290
10967382 1 18050287260924489489
1100329 8 18339082584448261449
11578080 2 17531787105202996604
11582403 64 15896087422551382160
12363563 72 18411702079876545207
12553582 1 18338529611049604403
12788726 201 18120677746215991460
12839892 36 17907842252476039104
13140716 1 18269556052659712289
138480 1 14735917726165227754
14790565 3 17907315251088272024
14863182 85 17615134712115096821
14866123 147 18195809557833465803
15042514 8 18121786032219392561
15230672 131 16823905834453492662
16728300 4 17107580336555179264
16752209 62 18263360283293563987
17492 89 18339921636284777975
19591789 44 17763474919949983921
19930381 70 18266175230967438859
20028762 73 18201438022628512213
20600515 1 18127692634723147456
20645477 70 18051692445506506199
20905425 154 18268718392466419692
21197605 99 14734247340903438538
21421861 104 18191587651756607369
23184049 29 18410291415037526160
23419403 2 17559368341109965224
23559900 14 18196085762383864787
335352 9 18338516323201473613
34934 24 17835798977995686217
59755656 215 18193837278380488292
7364860 26 18124598840566666960
9709674 26 18266742561692088779

> <PUBCHEM_SHAPE_MULTIPOLES>
496.13
7.55
5.38
1.03
1.67
3.74
0.28
-8.02
0.5
-0.21
-0.13
-0.81
-0.34
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.524

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$