54691668 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 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 9 10 10 11 12 12 14 15 15 17 17 17 19 19 21 21 22 22 23 23 24 24 25 11 13 13 17 14 34 16 18 10 16 27 18 19 31 20 26 11 12 14 13 20 15 16 28 18 29 30 21 22 23 32 24 33 25 35 25 36 26 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 3 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 2.1995 1.7568 2.6866 3.138 -1.144 2.7147 -1.4109 2.1612 -6.0922 2.4926 2.4915 2.254 2.0766 2.7095 2.9253 2.9372 0.1523 -0.8688 -2.387 2.2027 -2.822 -2.9132 -3.7832 -3.8745 -4.3094 -5.2933 2.712 3.0988 0.2482 -0.1734 -1.0789 -2.4194 -2.6255 2.8507 -4.112 -4.2756 -0.832 -3.4622 1.988 3.7325 -3.1091 1.4777 -1.7101 -1.8311 2.7518 0.4095 0.6195 -0.9423 -1.7313 1.8939 2.9322 2.759 -3.54 -2.7675 -0.7815 -1.4332 0.2262 -0.8734 1.1419 0.0423 1.0501 1.9892 1.3045 3.9336 -3.174 -4.5837 -1.5647 0.3093 -1.623 2.9166 1.9221 -0.0408 1.763 0.3537 2.864 -1.5479 -0.7468 -1.3083 1.1214 -3.2419 -0.9633 -0.4509 0.9126 -0.8083 0.3079 1.4942 0.6694 -0.8239 1.208 0.4007 0.687 -2.1525 1.5479 -0.6015 1.1203 -1.0292 -0.1683 -0.6071 -2.3085 1.0485 2.2337 1.2603 2.0721 2.5542 -1.325 3.1035 1.8027 -2.0366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342875400000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.7968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17684980999006137099 10928967 22 10375600355748603149 11221954 11 18270126853918630958 11477941 20 16682335534336887788 11640471 11 17607789901484826290 11991303 11 12099562007496567962 12633257 1 17605531405711735152 13134695 92 17973156227783348187 13965767 371 17603860130725349246 14848178 96 18410012118068358849 150020 26 13480508896225218777 151778 21 18334588935837849817 15210252 30 17834990506104848980 15848702 68 18337106761551617590 15961568 22 16033517077002902824 17974551 9 14855212899628191485 17980427 23 17627752458384229618 20567600 299 17980185393103466217 21315764 21 18336551495537802305 21860390 5 18271521975302700270 22749437 52 18339071696215075065 23559900 14 18263081037557997033 238 59 17203056299666679158 46194498 28 17986699105754913239 474 4 18336823096542590795 495365 180 18337382747866020673 5048184 11 18263647431911958337 513532 50 17844235233830456078 5252454 2 18197518404533647179 550186 7 17400384715633375468 57359948 33 13757777180598087961 7808743 9 17902804285717679968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.23 9.21 4.71 2.23 15.99 0.16 -0.55 -8.94 -1.79 -3.13 -0.21 -2.01 -0.06 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.178 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 4 11 34 88 8 46 68 30 53 44 48 90 14 60 21 24 26 79 56 7 80 36 58 39 3 23 41 6 19 91 33 2 78 1 5 32 61 40 31 38 69 9 73 25 12 54 47 43 49 17 50 37 63 81 22 72 77 87 29 27 59 67 66 84 18 85 82 76 28 71 89 35 57 75 52 62 74 42 83 86 13 45 10 70 16 15 65 64 20 55 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.57 19 0.12 2 -0.29 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.07 26 0.48 27 0.37 28 0.15 3 -0.53 31 0.37 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.55 8 -0.56 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 5 1 10 11 12 13 rings 6 19 21 22 23 24 25 rings 6 6 10 11 14 15 16 rings 26 0 0 0 0 0 0 0 1 27