104802 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 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 16 21 22 41 22 23 42 23 16 19 33 14 36 37 18 21 38 17 24 24 43 44 24 45 46 14 15 25 26 16 27 17 28 29 30 31 20 22 32 21 34 35 23 39 40 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 8 13 16 27 1 1 18 9 20 22 32 1 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 0.2865 -1.1341 -5.4615 -5.5003 -0.371 -0.9266 -0.2238 2.3105 -2.9093 3.4911 5.3718 4.0303 3.0851 2.0539 2.8084 0.6283 3.8157 -3.3584 -1.6266 -2.6804 -1.8276 -4.8694 -1.2604 4.2676 3.0735 4.0931 2.1397 1.8021 2.8269 4.8216 3.7854 -3.1153 0.1367 -2.1675 -1.9935 3.2611 1.6942 -3.4175 -3.2179 -2.6857 -6.4355 0.5522 5.9077 5.6897 4.6253 3.2495 2.5362 0.2465 0.2421 -2.0094 -1.5453 -2.7822 2.7532 4.4315 0.499 -1.6013 -2.6054 -3.8402 2.1112 3.1649 0.7426 2.7751 -0.3169 -0.8749 2.4386 -1.6757 0.9461 -0.9608 -2.0746 -2.6002 1.9983 2.4451 3.329 0.3961 0.837 0.005 -0.4091 -1.3006 2.9478 2.9516 2.793 4.7413 5.1536 1.16 -2.6089 -1.1063 0.1622 -1.7962 -3.4535 -1.7736 -4.6343 -3.9954 1.4085 -1.6026 0.2074 -0.0465 1.5293 -0.2915 -0.8431 0.564 -0.1239 -0.5203 0.5864 -0.7813 0.3056 -0.1242 -0.3326 0.2517 0.1026 -0.1237 -0.7146 0.9915 -0.8687 0.014 0.6486 -0.2365 1.3978 0.0291 -1.2044 -0.0677 -1.4256 -0.1935 1.1953 -1.1052 -1.7723 -1.5152 0.2537 0.3653 0.1921 0.4566 1.2001 1.9297 0.2917 1.312 0.7362 1.0708 -0.5718 -1.4097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001996200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.0682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.299 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18262234529695262498 12107183 9 18199480874482741969 13402501 40 18262518220843449112 13533116 47 18199190770868695153 13583140 156 17125368252970689329 14617045 38 18191876836057364588 14725015 67 18263635186933758866 14866123 147 18123192295076032153 15635459 17 18263925604095637624 17859628 70 18339643459615986980 19930381 70 18411135865774599559 20832881 197 18408889503742588193 21279426 13 18261947462982511853 23559900 14 18337672035119347240 3421961 26 18412261770160960756 345986 75 17775012288201042337 6433294 58 18337673122036113028 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.81 10.32 5.32 1.04 3.66 1.53 -0.06 -9.07 -0.04 -6.55 -0.22 0.1 0.05 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 840.517 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 8 90 69 72 30 52 80 43 38 28 81 77 79 89 33 25 35 56 14 96 63 95 76 11 40 101 91 21 59 20 47 7 13 94 10 104 60 27 50 58 65 53 102 84 39 92 75 93 106 17 55 42 29 24 54 71 6 62 19 15 18 44 49 105 9 45 41 100 82 34 66 61 97 86 88 64 12 36 5 57 23 46 87 32 2 67 85 70 51 74 103 78 16 22 99 31 98 4 68 83 73 37 3 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 -0.7 11 -0.85 12 -0.85 14 0.33 16 0.57 17 0.25 18 0.36 19 0.36 2 -0.57 20 0.06 21 0.57 22 0.66 23 0.66 24 0.55 3 -0.65 33 0.37 36 0.36 37 0.36 38 0.37 4 -0.57 41 0.5 42 0.5 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.65 6 -0.57 7 -0.73 8 -0.99 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 3 4 22 anion 3 5 6 23 anion 4 10 11 12 24 cation 24 2 2 0 0 0 0 0 1 8