60224511 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 16 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 29 29 29 14 15 13 17 12 13 43 17 19 25 7 8 12 30 9 31 32 10 33 34 11 35 36 11 37 38 39 40 41 42 14 44 45 16 18 17 20 22 46 21 26 23 47 24 48 23 49 50 27 29 51 52 53 28 54 28 55 56 57 58 59 1 1 2 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 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2.286 0.0684 2.1678 -0.4402 0.926 -2.6675 -2.872 -4.0158 -3.7479 -4.8899 -5.0836 -1.834 0.4101 1.8312 3.4631 3.2563 2.073 4.6131 -0.2608 4.1993 -1.1124 5.5562 5.3494 -2.2537 0.928 -0.5505 -2.5434 -1.6917 -3.1646 -2.1352 -1.9068 -3.3434 -4.5487 -3.8542 -3.9202 -3.2203 -4.4268 -5.8653 -5.6559 -5.6745 -2.1198 -1.9728 -0.0671 1.933 2.4901 4.7995 4.0506 -0.8937 6.4521 6.0838 1.2789 -0.0795 1.579 0.03 -3.4306 -1.9273 -2.811 -3.2122 -4.187 -1.6144 -3.7867 1.9602 -3.1683 1.4418 -2.2954 -1.3087 -2.7576 -0.1283 -1.5747 -0.5919 -3.4927 -3.3413 -2.9068 -0.6557 0.6946 1.4145 -1.2962 2.1549 1.4044 2.73 -0.5865 0.7638 3.4152 0.7541 2.2649 3.5254 2.9502 4.0308 -1.7695 -0.9349 -1.8208 -3.359 -3.4032 0.5261 0.4643 -1.0563 -1.9386 0.2753 -1.0684 -3.8304 -4.337 -2.7803 -2.5411 -3.7723 -2.3466 2.4571 2.6688 -1.0848 1.3164 1.4594 0.4129 -0.1204 1.7741 4.0544 3.0211 5.0323 3.4216 4.1112 1.3078 1.493 1.6403 -0.6909 -0.3012 -0.2159 -1.3734 0.3528 -0.9597 0.7634 -0.387 -0.6685 0.3988 0.1269 0.3581 0.0762 0.5336 -0.1034 0.1324 -0.6671 -0.8107 -0.8467 -1.1285 -0.394 -1.6022 1.4924 0.9661 1.9093 -1.4018 0.5898 -1.728 -2.2222 -0.3948 1.2244 -1.8215 -0.204 1.6121 1.1054 -0.0388 -1.1789 -1.6705 0.0167 -1.5521 -0.8992 0.2462 0.1068 -0.8944 -1.8737 -1.2053 -1.7073 -2.3618 -1.8505 -1.6088 2.2654 1.3039 2.9672 -1.6661 -2.3109 -1.0172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396F3FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17974601231914171036 10670039 82 18412830153437928670 11513181 2 17986664870845079103 11621639 254 17826550857189005084 12522641 33 17903076639165919421 12553582 1 18339630261038652359 12788726 201 18412547634783820850 13122387 1 16972511440415589291 13402501 40 18337673125867357015 1361 2 17256236052313700217 13631057 29 18412262848065870428 14114206 34 18266441265103541935 14117953 113 17112399027557101054 14251757 5 18411138051938787965 14279260 333 18339641132419368342 14363568 33 17831592233469802867 14840074 17 18337408083867537625 15001296 14 18408322215471193472 15210252 30 17754455978296821476 17138139 8 17912608411980533533 24893992 56 18339082705535585471 3027735 51 18340488876662017299 338550 245 18264212413447811716 463206 1 18267019643007277243 7226269 152 18338233898831080262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.96 10.02 5.9 1.51 5.09 0.11 -0.25 1.67 2.41 -5.76 -0.68 -0.23 -0.69 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.458 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 71 68 47 83 89 59 49 32 55 46 25 92 7 87 31 66 84 40 67 75 36 41 74 43 69 57 26 76 50 90 44 27 64 17 81 73 62 23 18 9 61 53 70 34 56 16 39 88 65 45 72 5 82 28 42 24 60 19 51 86 10 48 15 77 79 38 8 6 91 52 58 78 12 2 85 63 37 11 14 20 21 22 35 4 3 54 30 80 13 33 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.33 12 0.3 13 0.57 14 0.29 15 0.1 16 0.09 17 0.54 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 4 -0.73 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 54 0.15 55 0.15 56 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 6 15 16 18 20 22 23 rings 6 19 21 24 26 27 28 rings 6 6 7 8 9 10 11 rings 29 0 0 0 0 0 0 0 1 2