24892594 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 8 8 8 8 8 8 7 7 7 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 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 5 -1 11 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 21 23 24 24 24 25 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 27 28 17 22 26 11 11 12 13 16 14 15 17 19 21 23 24 25 26 37 14 38 39 15 40 41 42 43 44 45 29 30 22 20 22 23 20 31 32 26 46 47 48 27 49 50 28 51 52 53 54 55 56 34 57 35 58 33 59 36 60 36 61 37 63 37 64 62 1 1 2 2 2 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 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 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 -6.6911 -0.2162 -0.5383 -5.2053 8.4978 9.2706 3.807 1.3997 -2.8623 -5.2078 8.3871 3.0971 3.3089 2.3288 1.7988 4.9461 0.2023 -1.6844 -3.3399 -2.6134 -3.3373 -0.689 -1.8618 -6.496 -4.538 -4.6656 -7.3766 -5.5009 5.0909 5.9416 -4.3492 -2.9067 -4.6226 6.231 7.0818 -3.9137 7.2265 2.4012 3.7994 3.82 3.5075 1.7875 3.0206 1.4582 1.2798 -3.4233 -2.589 -1.3639 -7.004 -6.2765 -4.227 -3.6447 -8.2926 -7.6658 -5.7684 -5.0376 4.3277 5.8684 -4.9061 -2.367 -5.4007 -4.1443 6.3085 7.8386 4.84 -2.4921 -4.1383 0.1771 3.4795 1.6443 -0.5041 -1.8678 -0.277 2.4763 2.2616 -0.1111 -1.6604 -1.2951 -1.8141 0.1836 -2.4141 -2.0881 -1.2802 -2.4341 1.0898 -2.9577 -0.7556 2.6699 3.7218 1.1979 3.6092 4.6217 1.5379 -0.482 -1.2547 -3.622 -2.4448 2.2266 0.2065 -3.6114 1.5608 0.7043 0.2439 -2.5655 -1.551 -0.9905 -2.0961 -2.7119 -0.9549 1.4289 1.6982 -0.1085 1.7145 3.109 4.2077 3.5415 3.8385 3.1595 4.1865 5.5956 2.0894 -1.5398 -0.3513 -4.5425 -2.4591 -4.5246 3.2817 -0.345 -0.119 -3.0487 -0.5714 -0.8331 0.7555 1.6793 -0.6249 -1.4609 0.3226 -0.5104 1.0367 -1.8462 0.1253 -2.4286 -0.0537 -0.2128 -1.9013 -0.1868 1.1354 0.8341 0.3063 -0.8478 -0.48 -1.176 -0.1211 -0.3989 -0.3644 0.6431 -0.5139 0.5025 2.1045 1.533 2.7847 -0.0999 0.9165 2.505 0.6153 -1.6139 -2.6102 -0.2251 1.1984 -3.3308 -2.7172 0.4706 0.3884 1.3434 -0.2123 -1.1904 -1.3379 -2.1563 -1.0534 0.4788 -0.9178 0.5928 1.6133 0.829 -1.0559 0.7396 2.329 1.3315 3.5437 3.0472 -0.3493 1.4686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BD4B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17169010936531745811 10290309 65 18271260373435638782 10305334 12 17749106703534252659 10319926 262 18114759178103428198 10554248 39 16486989371296412662 10675989 125 17834964066386830353 10904742 38 18342454820410972549 10930396 42 18188496903829608291 11135609 187 18270397171103576601 11409948 8 18334869312474279113 11411753 3 18268731470747779622 11607047 74 17830166910709866443 11621639 254 18058997498072768765 11693224 71 18263638469069696293 12925494 130 18189624851771244515 12975358 362 18268171810554996129 13782708 43 8213842774808062353 14190465 44 18187938256800070061 14705955 166 18188217601784400995 14904525 67 17913761989596322992 15324884 4 17981642349369748743 15513586 35 17409092843118897418 15781502 593 18408879612296230297 15803439 3 16271920511129732964 16120349 189 18273209794591911252 16664035 7 18122344837972647087 19053607 189 18199170820202702656 19246450 95 18411971474033535362 19304152 47 18339646766788485530 19438510 23 18262237716550407659 20501277 180 17541935396435059653 21033648 29 18410583863618956759 21133410 221 18197764690976288017 21647283 7 18261670493727688312 21814621 53 18334863810141293698 23516275 100 18268707221225873868 23929065 36 18261686939130902211 2851757 15 18341331097989187335 312425 54 17458339745910782986 3862424 121 8718536238492356456 4112364 45 18115863001729962114 4144715 1 18261686938687992146 4330586 98 11743257572392500156 4756326 101 17677315119029643117 484985 159 8286212660339878359 5104073 3 17967526883595633522 5372103 7 18201996586608486693 57527585 21 16844744014686745459 6289498 60 17914318325352727184 6677587 24 17554868994043868733 6697151 62 17483698718759257110 9555976 147 17968101953192110578 9896288 288 18187090601781121643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.32 23.55 6.23 2.15 38.88 3.69 -0.25 34.25 10.23 -12 1.25 -0.48 -2.18 5.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1524.988 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 42 127 105 20 58 110 84 92 59 88 121 64 45 50 61 49 41 79 60 128 86 109 32 25 22 123 37 77 33 21 43 106 15 133 48 130 129 104 83 134 95 100 28 7 125 14 71 66 81 24 31 114 82 126 55 6 67 131 39 18 73 53 99 80 136 103 9 34 38 89 13 11 54 111 78 120 26 94 85 10 70 112 5 36 101 72 4 117 75 35 132 8 46 69 29 65 2 87 113 118 91 68 107 12 16 19 74 76 116 96 47 57 27 98 17 119 30 124 56 108 63 90 93 52 115 135 62 3 23 51 44 102 97 40 122 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.56 10 -0.66 11 0.91 12 0.37 13 0.37 14 0.3 15 0.3 16 0.1 17 0.63 18 -0.09 19 -0.15 2 -0.57 21 0.32 22 0.66 23 -0.3 24 0.3 25 0.3 26 0.57 27 0.28 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.13 4 -0.57 48 0.15 5 -0.52 57 0.15 58 0.15 59 0.15 6 -0.52 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.66 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 cation 5 9 18 19 20 23 rings 6 1 10 24 25 27 28 rings 6 16 29 30 34 35 37 rings 6 19 20 31 32 33 36 rings 6 7 8 12 13 14 15 rings 37 0 0 0 0 0 0 0 1 1