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440780
  -OEChem-03122010403D

38 40  0     1  0  0  0  0  0999 V2000
    2.3104    0.6007   -0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -2.2526    1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -2.1236   -0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    1.7270   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    0.5822    0.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    2.3546    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.2413   -0.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7595   -0.9930    1.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2406   -1.0927    0.7540 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4946    0.2839    0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7114    0.3976   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    0.2178   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    1.8676    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    1.3399    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -0.9624   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -0.9844   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    1.3001    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    0.1256   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.2329   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983    0.0859   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.9149   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -0.4052    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -1.3065    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    1.0415    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.2599   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    0.1585   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    2.3977    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -2.7107    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -1.9002   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -1.8195   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    2.1671    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    1.7724   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -2.6467   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303   -2.0330   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -3.0100   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401    1.0306    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8480   -0.0869   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843   -0.7008    0.4754 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  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  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
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440780

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 -0.15
13 0.04
14 0.23
15 -0.15
16 -0.14
17 -0.15
18 -0.14
19 0.14
2 -0.68
20 0.14
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.4
4 -0.68
5 0.05
6 -0.57
7 0.54
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B9CC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8018

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17967531294141352570
10366900 7 16559029372599435355
10616163 171 18343864428714800599
10906281 52 18129956585515861925
11578080 2 18044906078919587332
12236239 1 18334296461286194797
12403814 3 18040996203281828221
12553582 1 18342164592728606595
12788726 201 18202006478223903977
128620 24 18333169470489216462
13140716 1 18129658729533598755
13167823 11 18336547118564765115
13760787 19 18409165515409979135
14178342 30 17832687003564759642
14251764 18 18341898481572756417
14576447 43 18339918332884812638
14787075 74 18335982085773653970
14790565 3 18198629818112704601
15196674 1 18340204094592052539
15242433 33 18410573985505002575
15375462 189 18408315580142457595
15415430 112 18342738546140262095
15537594 2 18412269462689961587
16752209 62 18199170803486608193
17804303 29 17989484147897266801
17834072 33 18409448102524704708
18186145 218 17313104129067429802
18222031 100 17417801881565176741
18915474 69 18411696590913583222
19422 9 18340768143946507250
200 152 18260827081406887809
20281475 54 18342170064173978867
20510252 161 17845371047012253233
20645477 70 18260546671682663490
21267235 1 18411705344109790403
21634736 98 18196648716479279150
22646028 28 18410569557103777899
22950370 63 18343022211666539487
2297311 6 17846510226509588332
23402539 116 18413103983340801342
23557571 272 17632024060968175788
23559900 14 18057882442457265686
238078 22 18271529800864579137
3004659 81 18335699395442836062
335352 9 18272649070233519189
34934 24 18342170081475232317
4340502 62 17095250207097586665
474 4 17822582697974801756
5104073 3 18341611464816707571
57096353 35 18408323306630185628
603831 33 18335698329937258969
67856867 119 18408597064131121832
9709674 26 18410860932107031098

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
9.97
2.23
0.98
0.4
0.23
-0.02
0.79
2.77
-0.2
-0.2
0.61
0.13
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.785

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0x9d207040>