44263347
-OEChem-03232314573D
57 60 0 1 0 0 0 0 0999 V2000
-0.3198 2.3093 1.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 0.6896 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1338 -0.4215 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9912 1.9456 -0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -1.1591 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8982 -1.1865 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0991 0.2314 0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8956 -0.0964 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4876 0.3299 0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3944 -0.8687 0.5088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3416 -2.3071 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 -0.4485 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7383 -2.4597 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 1.2696 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 -2.2296 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 1.3533 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 -1.9905 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 1.6542 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.7264 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 -0.1886 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 0.2740 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 1.7750 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 0.6014 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3910 0.1531 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 1.4962 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 -1.3033 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 -1.0013 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 0.3462 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -0.8761 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8811 -3.2694 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 -2.3069 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8794 -0.1241 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -3.2288 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 -2.8898 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 1.4378 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 2.0819 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 -3.0312 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 -2.4365 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 2.5325 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 1.7202 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -2.4207 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -2.3538 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0734 -0.8335 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.5464 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 -1.1416 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 -0.0722 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 0.6085 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -0.6056 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 0.2445 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 1.1544 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 2.7108 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 1.8487 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 0.6426 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 2.2321 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 1.3931 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5174 -0.0621 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1713 2.7961 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
2 56 1 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
44263347
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
4
7
3
5
6
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.06
14 0.06
16 0.45
2 -0.68
23 0.28
24 0.45
25 0.34
3 -0.57
4 -0.68
56 0.4
57 0.4
7 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
5 6 8 12 13 17 rings
6 5 6 7 8 14 16 rings
6 5 7 9 10 11 15 rings
6 9 10 18 19 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
12
> <PUBCHEM_CONFORMER_ID>
02A367B300000001
> <PUBCHEM_MMFF94_ENERGY>
79.4476
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.886
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17775282772598795106
10498660 4 18411990156602845308
10906281 52 18129961000288483665
11961588 58 17895181213036250029
12236239 1 17895190039463179018
12553582 1 18271540718471024800
12788726 201 17415851197418890809
13103583 49 8502366797842153805
13140716 1 18270411614703208976
13224815 77 18060422378435911082
13383661 66 15409763881267059015
13911987 19 18340492261112389340
14790565 3 17838070212410623929
14950920 106 8357962442550665893
15196674 1 18412554197420132386
15209294 21 13479133484382156261
15375358 24 18335143063912490674
15788980 27 17168147845009125938
16945 1 18340216206041228867
17349148 13 18272082786251183386
17357779 13 18272083890253099957
17492 54 18341316835056665359
18608769 82 18335703884348292203
18769570 83 16877652470308970964
19862831 5 18411135793007867479
200 152 17561076999834073263
20511986 3 18115291380733246896
20715895 44 18115301155477913557
20775438 99 16693804364465038239
20775530 9 16269926100406423071
23402539 116 18130507444350095120
23558518 356 17840033935697494336
23559900 14 18269280067421351894
2748010 2 17765146564102552115
2838139 119 17096908197781378957
296302 2 18113902649690886722
34934 24 18410014325391093426
350125 39 18266469870044688059
5104073 3 18338809944060913322
5283173 99 18261105236416570556
633830 44 18127709135644236975
9709674 26 18128549175708373438
> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
10.3
2.43
1.58
6.68
0.5
-0.13
-3.73
4.35
0.29
0.09
-1.72
-0.38
0.26
> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.155
> <PUBCHEM_SHAPE_VOLUME>
271.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$