57617807
  -OEChem-04262404053D

 46 48  0     0  0  0  0  0  0999 V2000
   -0.8193   -3.6335   -0.2043 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -4.4323   -1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -4.2255    1.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    1.4631   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    0.0305    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.5224   -0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    1.6092   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -2.7127   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.4566    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -2.3968    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -1.0253    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.1396    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -2.8668    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.6011    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.7945   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -1.9640    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.3502    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    1.4592   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    2.6519   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    1.6550    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    1.8932   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    4.0222   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    2.5210   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644    2.2848    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    2.5230   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    2.7188    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -2.4768   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -3.3589   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.9864   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -1.6740    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.9257    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.9318    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -2.3421    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    2.5334    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.7852   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    1.3255    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638    1.7441   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.1902   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    4.1136    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    4.8193    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    2.6112   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    1.5459   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    3.2957   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    2.4380    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    2.8604   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019    3.2092    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57617807

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
5
13
8
23
17
19
18
7
9
3
14
16
11
15
21
2
12
20
22
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.2
10 -0.01
11 0.12
12 -0.15
13 -0.15
14 0.09
15 0.54
16 -0.15
17 0.54
18 0.09
19 0.3
2 -0.65
20 -0.15
21 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
31 0.15
32 0.15
33 0.15
35 0.37
36 0.15
37 0.15
4 -0.57
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.48
7 -0.73
8 0.11
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 19 22 23 hydrophobe
6 1 6 8 9 10 11 rings
6 10 11 12 13 14 16 rings
6 18 20 21 24 25 26 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>
036F2D8F00000004

> <PUBCHEM_MMFF94_ENERGY>
73.7051

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17328867011506128022
10670039 82 18048039859664075084
10871710 139 18118968241689105188
10937287 8 18411981360040292176
1100329 8 18410570652953103464
11135609 187 18337375107520797173
12107183 9 18263629711709988258
12390115 104 18340499940271243004
12633257 1 18262504919530362328
12788726 201 18122893489500145587
13140716 1 18336548192565441907
13540713 5 18116138043715847666
13583140 156 16951671494337855256
14251764 75 18341339907162842433
14790565 3 18411136935485122381
14955137 171 17903641778734639970
151778 21 18337955588876423808
15342168 16 18410011000986517381
18785283 64 18194122902100311059
19427546 62 18337670802848660241
204376 136 18339079285754894985
20739085 24 17907580225247718994
21033650 10 16415211013871542448
21120745 212 17760662751062401493
2255824 54 18053661378341787447
23558518 356 18043250339399356386
23559900 14 18200872877767772630
23845131 108 18334577940858566371
23929065 36 17767942575032841552
283562 15 17977097182557672162
3178227 256 18120947096225998594
350125 39 18339082713202211305
474 4 18268987596758300561
5048184 11 18410013264613701700
5104073 3 18188199996850643744
5252454 2 18261393381999880836
6034566 193 18335146418329902733
6058803 2 18117824707417120250
633830 44 17987241019427646365
7808743 9 18337112392670941760

> <PUBCHEM_SHAPE_MULTIPOLES>
505.48
9.96
6
1.15
2.09
3.71
-0.02
-14.52
-0.53
0.6
0.57
-0.57
-0.26
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.517

> <PUBCHEM_SHAPE_VOLUME>
281.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$