1559792
  -OEChem-05072419483D

 31 33  0     0  0  0  0  0  0999 V2000
    3.0259    2.6626   -0.2482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.1485    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -1.0133    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    3.5675    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    0.6414   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.9244    0.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    1.2410    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.3838    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    0.1708    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    2.0117   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    2.6793    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.8913   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -0.9079   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -0.8244    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.4853   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -1.8986   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -1.8149    1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -2.3520    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.1740   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -2.4266   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -2.3609    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.6516    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    3.9046    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.5612   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.4116    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -2.3170   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -2.1682    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -3.1234    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -0.8557   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -3.2716   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -3.0545    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1559792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.38
10 0.5
11 0.62
12 -0.11
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.01
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.03
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 2 15 19 20 21 rings
6 5 6 7 9 10 11 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0017CCF000000001

> <PUBCHEM_MMFF94_ENERGY>
86.368

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18194685865144583326
10967382 1 18122626320927096284
1100329 8 18267022756758528601
11578080 2 17386830752319584724
116883 192 18341328907666623029
11725454 13 13769351906706625742
12363563 72 18410292518960406103
12553582 1 18409737244118850043
13083527 12 18264468728828122032
13140716 1 18411983537937228505
13911987 19 17612041768468084668
14178342 30 18193824947608191170
14787075 74 18187083979832067810
14790565 3 17475247803700406176
14848160 33 18337101392953689703
14863182 85 18048603912817248036
15042514 8 18049728420832627872
15099037 8 18410292501695855129
16752209 62 18118392956663547011
16945 1 18194402186691101893
19591789 44 17112977924571000783
20028762 73 17984982588728320605
20291156 8 18410295817468636319
20600515 1 18052245208056308608
20645477 70 18266168608101280543
20905425 154 18341619243430293540
21421861 104 18336553797423773944
21452121 199 18338786909723828328
21634736 98 18335145280226274862
221490 88 18335987557419791514
2255824 54 17691688209336072717
23184049 29 18410008810605696912
2334 1 18338516451581045745
23366157 5 18186806889722080404
23557571 272 18056754330795006010
23558518 356 18334303036960713944
23559900 14 18339916026962063168
2748010 2 18411408523267828125
3084891 72 17474384673680661356
3091708 16 9064872505294579865
312423 11 18410022047589245771
5902787 121 18409728422360960394
633830 44 11603082956375129595
7364860 26 18268994357226572456
7970288 3 18410013238707482107
81228 2 18268426824437687865
9709674 26 18262799704310250899

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
7.8
3.96
1.06
1.46
2.65
0.01
-6.93
0.14
-0.45
0.01
-0.35
-0.63
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.522

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$