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1 1 1 1 1 1 19 1 23 20 41 2 1 20 6 19 22 42 1 1 21 2 28 27 43 2 1 22 7 24 20 44 2 1 23 3 19 34 45 1 1 24 2 22 3 46 2 1 25 1 4 26 47 1 1 26 17 25 29 48 1 1 27 18 33 21 49 2 1 28 8 31 21 50 2 1 29 9 30 26 51 2 1 30 10 29 32 52 1 1 31 5 28 35 53 1 1 32 4 30 36 54 1 1 33 5 11 27 55 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 -2.1042 2.1935 0.6831 -4.2842 5.5576 -1.8787 0.9009 3.1629 -4.7974 -4.7167 5.7215 0.2735 5.1569 -6.468 -4.8998 3.8302 -3.2244 4.7107 -1.3918 -0.8337 3.2116 0.2506 -0.2419 1.2979 -3.4731 -4.0147 4.5859 3.1315 -4.0928 -4.8492 4.3136 -4.3009 5.7039 -0.7261 4.354 -5.1503 -3.7396 4.3198 -2.7087 4.5365 -2.0466 -0.4178 3.0927 -0.1922 0.2997 1.8741 -3.5805 -5.0382 4.6821 2.1758 -3.0941 -5.9158 4.2524 -3.2857 6.6715 -0.8604 -1.6432 -2.2682 5.0418 4.7858 3.3526 -5.1782 -4.7614 -2.5622 1.3005 4.0777 -5.6851 -3.776 6.6312 -0.0533 5.1645 -6.9895 -2.1453 -3.2087 -2.0198 3.7621 4.4789 5.5216 0.3358 0.8656 -0.1289 1.2577 -1.5332 3.1052 3.3637 -0.8526 -1.9666 0.6987 -0.8462 -1.9928 -4.4388 2.5541 -3.5472 3.364 -2.287 1.718 0.9457 2.2954 -0.066 2.1133 0.0247 1.0984 0.121 -1.1168 0.6024 -1.2945 -0.8777 0.4209 -2.2336 1.5874 -0.425 -1.368 -3.4279 2.8465 -3.4041 3.0063 -4.487 3.9693 1.1277 2.8354 -0.4053 1.8096 0.4667 1.5051 -0.0741 -1.292 1.0071 -1.8098 -0.8603 0.2639 -2.6066 1.8358 0.0448 -1.9937 -1.3296 -2.3043 1.5264 -3.1611 -3.8442 3.1894 3.6495 3.1889 3.6527 -0.6115 -2.008 0.8601 -1.1238 -2.8796 -5.1904 3.3687 -4.3032 -5.457 -4.516 3.8159 4.9958 3.816 0.479 -0.5797 0.8963 0.5109 -1.0101 0.5734 -0.1834 -2.4949 -2.0153 -3.1047 1.2462 3.1514 -1.2271 -0.6056 1.4135 -0.8247 0.4012 0.5663 1.5574 1.105 -0.2219 0.0433 1.9801 0.507 0.8169 0.095 -0.3438 -1.1357 -1.415 -1.7128 -0.8626 -0.8823 -0.1171 2.3662 -1.8093 -1.0329 1.0365 0.2433 1.2103 1.3798 2.4196 1.9648 0.8174 -0.9126 2.8271 1.3492 1.8916 0.4536 -1.3597 -0.993 -1.8675 -1.5146 0.1682 -1.2146 -0.3281 1.4851 2.9605 0.0625 1.5077 -2.7794 -1.9568 -2.0716 -0.3985 1.26 0.6547 -2.7175 -1.6205 -3.2908 1.4478 3.3803 -1.8441 -0.7058 2.129 1.2816 0.3613 2.1365 1.0073 1.8295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367EFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.0752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17684085069049147282 11578080 2 16806465750321933876 18393751 57 10881982532139160829 19311894 1 18408327666401838219 19958102 18 18189330165490455879 20775438 99 18268688619583883838 21033650 10 17385726919263293400 21987440 362 16231903678010349748 22393880 68 18186795902767832891 23559900 14 18341614798323524768 23572383 38 18411980278025317526 32027 91 18339364046334348242 4015057 19 18343582945169157080 4073 2 18410293622924847524 4098825 35 18343015602170722741 4394409 98 17754726139813385027 463206 1 18123207705387197402 5283173 99 18260827154521883608 613672 6 18341611495293116194 6695519 79 17556863842895676488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.31 14.87 5.42 2.26 2.24 2.1 0.05 1.51 6.15 1.37 -0.5 -1.3 1.2 4.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1480.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.2 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 13 27 22 21 18 19 28 9 24 16 4 15 8 7 17 25 23 12 10 5 3 14 11 20 6 26 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.56 25 0.56 26 0.3 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 58 0.37 59 0.37 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 22 23 24 rings 6 4 25 26 29 30 32 rings 6 5 21 27 28 31 33 rings 40 15 14 1 0 0 0 0 1 4