9969573
-OEChem-12292200163D
54 56 0 0 0 0 0 0 0999 V2000
5.8816 -0.6174 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 1.0521 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 -3.2432 -1.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5385 3.2146 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 2.0087 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 -1.8977 -0.4619 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -0.5850 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -0.7044 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 0.3235 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8610 -1.0931 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 -0.0760 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5590 -0.1526 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1935 -0.1619 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 -1.0639 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 -2.2185 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 -0.9769 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5684 0.2307 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8849 -1.4276 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -0.4285 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2521 2.0826 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2865 -0.3325 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 -1.3316 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 -2.0198 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 -0.7841 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0364 0.2527 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 4.3964 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 5.5533 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -1.4424 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 0.2564 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 1.3616 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 0.3079 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 -1.0855 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 -2.1263 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -1.0374 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 0.6648 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 0.8450 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -2.5241 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -0.0121 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 1.2909 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 0.0368 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3644 -0.0765 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 -1.6784 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4922 -1.2849 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -2.3420 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 -2.9027 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 -0.7166 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2522 -0.5226 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9828 0.6962 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4591 1.0497 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 4.2388 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1599 4.6142 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 5.7114 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 5.3422 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 6.4750 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9969573
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
26
4
11
25
15
9
3
18
16
5
8
24
21
12
13
6
2
10
17
22
7
23
20
19
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
12 0.28
13 -0.06
14 -0.01
15 0.62
16 0.03
17 0.28
18 -0.14
19 -0.15
2 -0.23
20 0.87
21 -0.14
22 -0.15
23 0.14
24 -0.15
25 0.14
26 0.28
3 -0.57
37 0.37
4 -0.43
41 0.15
42 0.15
46 0.15
5 -0.57
6 -0.73
7 0.44
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 6 donor
5 6 7 13 14 15 rings
6 16 18 19 21 22 24 rings
6 7 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <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>
00981FA500000001
> <PUBCHEM_MMFF94_ENERGY>
72.6504
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453
> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18339925905144218369
10906281 52 18336271128741183501
10930396 42 18052783049688719848
12166972 35 17987233511983036035
12236239 1 17894347791918292942
12293681 160 18187076243783799049
12293681 4 18334020480216084851
12467345 10 16877659063078403982
12788726 201 18335693889131063880
13134695 92 18337948004190700973
13140716 1 18410578379130511249
13583140 156 17895758516259334258
13911987 19 18410006654416239431
14028597 1 17895476904349689953
14363568 33 18120382205285255073
14955137 171 18267036130901215675
1601671 61 18411702080066332283
16752209 62 18340199700962009930
17357779 13 18272645736431561737
1813 80 18130805472014882733
20600515 1 18058188265371325772
21033648 29 17846491560940468827
21285901 2 17917445193758967294
21641784 216 18336277751539245172
21792961 116 18186519886663367867
23175994 123 18409735088371756347
23402539 116 18130787875681771966
23558518 356 17832979447624037171
23559900 14 17822844274120545650
23569914 2 16231909420307674836
266924 87 18268989778443386102
283562 15 18339643334818907040
3493558 16 17095815428645862685
350125 39 18126572215357955350
5171179 24 17917130784688999769
7226269 152 18260545589487827713
7495541 125 18116158946979325155
81228 2 18192435164942343513
> <PUBCHEM_SHAPE_MULTIPOLES>
521.32
10.43
4.31
1.6
9.27
9.46
0.13
-3.86
-2.76
-2.44
1.37
-1.16
-0.43
0.3
> <PUBCHEM_SHAPE_SELFOVERLAP>
1106.881
> <PUBCHEM_SHAPE_VOLUME>
291.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$