53383641
  -OEChem-05042420593D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.5787    2.2624   -0.1254 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -2.4595   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446    1.8699   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.0510    0.8164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    3.6385   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    1.1950    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.5573   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.1178    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.2114    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    2.4169   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -0.3251    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    1.0439    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -1.2103   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -1.0183    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.1476   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -1.7617    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -0.8909   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -1.6980    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -3.3279   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -0.9304    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.8251    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    0.6205    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -0.6888    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -1.3745    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -0.7311   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -1.0788    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    0.4658   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -2.3897    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.8434   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    4.4882   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.7614   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -2.2770    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -2.8892   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -3.5386   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -4.2687   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383641

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.12
11 0.3
12 0.72
13 0.28
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.56
20 0.15
23 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
32 0.15
4 -0.73
5 -0.88
6 -0.09
7 -0.01
8 -0.15
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
5 1 6 7 8 10 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032E91D900000001

> <PUBCHEM_MMFF94_ENERGY>
40.5835

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18271530784159220155
11796584 16 17894901967042363403
11809386 21 17975130947157694218
12363563 72 18408892823351368242
12403259 118 13039180433662153755
12549972 3 17127020453938009064
12553582 1 18340766056618645404
12596602 18 16415474991141082170
12623949 98 17466252007641586323
12892183 10 17703784812926260128
13134695 92 18199178671798772269
13533116 47 18201438129485957411
13544653 18 18343862216758722000
13583140 156 14979669932106063539
13965767 371 11527665220690574778
1420 369 18342457040819504198
14252887 29 18341326769083931816
14848178 96 8070021156126183734
14863182 85 18264490762321794644
14866123 147 17979637836307377425
15042514 8 18267309725014280481
15142526 21 16267392907162097600
15352361 1 18410009914438737258
17870717 6 17894348865591623095
1813 80 18272945924296055276
18222031 100 18130507534449742405
193927 3 18335707130452030994
200 152 18199183070250672739
20403669 9 18409446955816532978
20645477 70 18261949755740569514
20671657 53 18336548317325234561
20693207 138 17677042555576690703
21279426 13 18261383413570184189
21307412 95 17837492951572652062
221490 88 18261110837122320705
23175994 123 18334853940031516629
23559900 14 18114733953675732241
239999 70 18114176488811753504
3004659 81 17967527991343137362
312423 11 18336839648824628172
314173 41 18261108612344981922
314194 84 18270397316466903711
3421961 26 18339922722531332216
4463277 69 18342455924423250622
5104073 3 18199459988024418720
5207 123 18410569565967739941
5309563 4 18412266103535354526
5365585 94 18262809470744356099
7970288 3 18411980273472589095
9709674 26 18407757027787050290

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
10.87
3.48
1.03
1.36
0.71
0.02
-11.17
-0.72
3.04
-0.7
-0.38
-0.47
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.712

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$