5462328
-OEChem-12262016553D
50 54 0 1 0 0 0 0 0999 V2000
-0.9199 0.1999 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -1.8086 0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 2.6925 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 -3.8122 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 1.4418 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 -0.4500 0.2841 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2935 -0.5616 0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9796 -1.4478 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1773 -0.6232 -0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0929 -1.0065 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2883 -0.2533 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 0.7046 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 0.7076 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6224 0.3112 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 1.3590 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 -2.0598 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0010 -1.9396 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 1.1073 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -2.1987 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 0.0675 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 2.5412 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 2.2748 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 3.0046 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 -2.7734 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4170 -2.3768 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 2.1910 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 2.7086 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 -2.3506 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 -1.2384 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 -1.4294 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -1.1812 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 0.4533 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 0.4609 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 1.4309 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 1.3708 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 0.2769 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -3.0353 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -2.1087 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 -2.5536 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3983 1.1168 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 -0.5235 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 -0.0121 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 3.0983 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7043 3.9254 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 -1.4364 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 -2.2788 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 -3.1500 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 2.3870 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 2.3027 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 3.7988 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5462328
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
9
13
10
8
7
12
11
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.28
12 -0.14
13 0.14
14 0.27
15 -0.14
16 0.42
17 -0.29
18 0.08
19 -0.29
2 -0.43
20 0.27
21 -0.15
22 0.08
23 -0.15
24 0.66
25 0.06
26 0.66
27 0.06
3 -0.23
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 -0.57
6 -0.81
7 0.14
8 0.14
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 1 7 10 12 18 rings
6 12 15 18 21 22 23 rings
6 6 7 8 9 11 14 rings
6 7 8 10 16 17 19 rings
6 7 8 9 12 13 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0053593800000001
> <PUBCHEM_MMFF94_ENERGY>
94.529
> <PUBCHEM_FEATURE_SELFOVERLAP>
47.789
> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17770241374088194841
104564 63 18411699928293024327
10863032 1 18341611452427845790
10948715 1 18197496221433919972
1100329 8 18408326583427189605
11578080 2 17988643055471750432
116883 192 18340209703772121759
12293681 4 18116721909395954259
12422481 6 18196965273398028923
12788726 201 18264499557554512443
13004483 165 18337939212656572106
13140716 1 18261402160469934976
14790565 3 18122632651852328833
16752209 62 18408885169714625530
16945 1 18268730328496773464
17093844 170 18196655094880253509
17357779 13 18129084770904121927
17492 54 18187915132838690173
17980427 23 17895483613347179140
20691752 17 18121772825521998861
20905425 154 18050292762519243421
21041028 32 18193553604237785503
22182313 1 18124623927396705366
23419403 2 17274248578005886624
23557571 272 18343584061802352098
23559900 14 18272089336920458278
25147074 1 18040721394310547844
2748010 2 17904514833573089450
3052486 1 18335417959020474327
3060560 45 17973733476046232085
3380486 145 18267324078746920240
34934 24 17968387766782252084
4340502 62 17986951856000598313
5895379 119 18411705395659843573
6287921 2 17691982457635108025
7164475 11 18337957895289322254
7471813 234 18191861447489918038
81228 2 18408892849195116546
> <PUBCHEM_SHAPE_MULTIPOLES>
521.32
7.29
4.01
1.43
0.36
0.38
-0.19
0.06
-0.25
-5.6
1.04
0.82
-0.07
-0.64
> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.628
> <PUBCHEM_SHAPE_VOLUME>
273.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$