69195491 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 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 19 19 20 20 20 21 21 22 23 24 25 26 26 26 15 25 39 14 23 18 22 18 25 23 46 47 7 8 11 9 27 28 10 12 14 29 30 15 17 13 31 16 32 16 20 19 18 33 22 34 21 35 36 37 38 24 26 40 24 41 42 43 44 45 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 3.6944 -2.8919 2.8614 4.7282 -4.2916 0.0501 -0.0261 0.7579 -1.4612 1.4454 -0.6075 0.8084 -0.5573 -2.1886 2.7692 0.1507 0.8397 3.438 -2.1041 -1.2603 -2.7855 1.5729 -3.5409 -3.5199 4.8493 -2.7305 0.5607 0.4319 -2.0518 -1.4268 -1.1521 1.355 0.1959 -0.1884 -1.5239 -2.3068 -1.2265 -0.7911 3.5536 1.108 -4.0603 5.7365 -1.763 -2.8553 -3.5221 -4.4082 -4.2973 0.6001 0.1939 -2.5887 -1.3634 0.2999 1.4902 0.5566 1.158 0.1478 -0.1026 2.7174 2.0531 3.6124 -0.5739 -0.252 3.2801 -1.247 -1.466 -1.9544 4.9244 -2.588 -2.4265 -0.4571 -1.8321 -0.1103 -4.0719 -0.3566 1.0585 1.0243 -0.4917 2.9901 1.8112 3.9677 -1.2302 -2.5252 4.8112 5.3171 5.6737 1.5773 -3.3239 -2.3088 0.3435 -4.461 -4.3812 -4.533 -0.0685 1.3049 0.4486 0.3556 -0.6946 0.2574 -1.5693 0.7807 1.946 -0.3747 2.3263 -0.4887 0.8669 -1.4433 -0.2019 1.2181 -0.0901 -1.3571 -1.0004 -0.1982 1.1361 -0.1101 0.1027 -1.0776 -0.6357 -0.8044 0.6385 -0.0307 1.8092 2.8091 2.6203 3.2177 1.7674 -2.352 -2.1975 -1.3491 1.8541 -0.41 0.9118 -0.7567 0.6683 -1.4772 -1.6167 1.0564 0.3045 -1.074 0.5682 -2.5053 -1.4457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FD6E300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.6192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.253 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 11578710902466398101 10930396 42 17906690956896366210 11370993 70 17764026865727726888 11578080 2 17631148836695884672 12156800 1 17331351474055846139 12422481 6 17475273144017503065 12553582 1 18266202619493239902 12788726 201 18262791852935772352 13004483 165 18336257947064994418 13134695 92 18191585461133479309 13681431 1 18116443719984510332 14081887 123 18339919312527557810 14223421 5 18201162031903259558 15209289 33 8646768897811645934 17357779 13 18341041935099988668 20465049 17 10737546324668072291 20600515 1 18271255983524400463 23419403 2 17199913740836810945 23559900 14 18050272958973901511 238 59 17543924850057765291 3027735 51 17908981011514829135 3380486 145 18336275625287184089 392239 28 17273974830029302202 46194498 28 17898001580610303351 469060 322 17485322877799839132 513532 50 17765103468711908285 5265222 85 17182253248007611670 57527452 28 16702293586046835911 81228 2 18043543715398251592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.16 6.95 5.07 1.56 2.98 4.35 0.47 -6.2 -0.41 -1.98 -1.19 -0.67 0.32 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 24 22 37 51 56 35 45 36 20 31 17 61 55 50 14 6 8 62 59 58 40 44 63 29 60 28 16 4 53 12 27 64 46 48 33 42 43 54 57 47 11 65 5 23 10 18 52 21 32 1 41 13 19 9 7 30 25 26 49 3 15 38 34 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 0.03 11 -0.15 12 -0.15 13 -0.14 14 0.17 15 -0.15 16 -0.15 17 -0.15 18 0.48 19 -0.15 2 -0.62 20 0.14 21 -0.14 22 0.16 23 0.41 24 -0.15 25 0.04 26 0.14 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.4 47 0.4 5 -0.9 6 -0.14 7 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 donor 1 2 acceptor 1 5 cation 1 5 donor 3 1 4 25 cation 3 3 4 18 cation 5 1 4 15 18 25 rings 6 2 14 19 21 23 24 rings 6 3 10 15 17 18 22 rings 6 6 8 11 12 13 16 rings 26 0 0 0 0 0 0 0 1 27