70509203 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 23 8 11 14 22 18 23 21 41 21 7 8 15 9 10 24 25 12 26 13 27 16 17 14 28 14 29 21 30 18 31 19 32 20 20 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 8 15 21 30 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 -1.1192 3.6478 -5.4269 3.0845 3.7651 0.8236 1.5627 -0.6789 1.9005 1.9252 -2.2814 2.6009 2.6257 2.9635 1.4166 -3.2742 -2.4721 -4.4576 -3.6554 -4.6482 2.8775 3.9869 -5.1667 -0.9481 -1.1537 1.625 1.6699 2.8616 2.8761 0.7927 -3.1178 -1.7016 -3.8036 -5.5679 3.093 4.6657 4.5269 -6.0384 -5.071 -4.3048 4.0394 0.5303 -3.2364 0.2992 4.3143 2.1757 1.5543 0.2976 1.4341 -0.0928 -0.4999 -0.1513 -1.2804 -1.6875 -2.0779 2.7466 0.4278 -1.4242 -0.266 -2.1181 -1.5391 2.994 -4.0034 1.6032 1.0886 2.4078 0.5183 -0.2079 -1.5792 -2.2586 3.6258 1.4313 -1.8802 -3.1093 -2.0844 -4.3588 -3.4552 -4.89 1.8924 2.3433 1.6051 4.5386 -1.0168 0.7913 1.0451 -0.4878 -0.1024 -0.0574 0.1651 -0.0104 1.461 -0.9203 -0.7679 1.6714 -0.7101 0.5858 -0.2556 0.0223 -1.3057 0.275 -1.0529 -0.2626 -0.2671 -0.3632 1.5629 0.9978 -0.1826 2.3171 -1.9362 2.683 -1.5975 -0.4034 0.3969 -1.9215 -1.4713 -0.0693 -0.8869 -1.0253 -0.015 2.1593 0.7612 2.239 -0.5028 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433E29300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.5085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18261671596584444372 10759866 29 18271535290002101985 11578080 2 17604410913189941660 12107183 9 18197787587962991465 12553582 1 18265889172843749206 12633257 1 18271246019759735519 12644460 14 18408605889429162848 13533116 47 18341324609227591075 14251757 5 17612303053119515244 14739800 52 17631723984514636849 14790565 3 18050007993203104444 15042514 8 17690565182624668326 15842332 3 18058999713790414511 16110190 28 18200588099455134006 17492 89 18411699924446995499 17818456 19 17988086574071366505 1813 80 18263924345733445522 20567600 347 17971750223462996612 20600515 1 17912360927538630444 20645477 70 18116692158378482207 20739085 24 18271526395040149778 21065198 48 18342177812896257113 21421861 104 18409169904587513640 22849341 161 18195542406060854473 22950370 63 18338520716325568534 23559900 14 18340478993752339095 23566358 27 18409171025536599700 25147074 1 18130218363492718943 314173 41 18338518517244316790 3421961 26 18409729534615084794 3633792 109 18336529609027591863 4409770 3 17397259434945378540 458136 41 18263362667148548140 474 4 17973162017594312165 5104073 3 18343028800615734283 56633871 153 18127971902324298287 633830 44 18124883614294818732 7097593 13 18342451560920886125 9841814 1 18260824865462271658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 10.4 4.41 1.29 11.74 1.04 -0.36 -3.32 -2.33 -7.37 0.69 0.35 -0.26 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 941.441 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 48 24 14 66 18 56 23 10 62 42 46 28 34 68 35 69 20 70 71 52 50 16 45 57 49 27 19 9 73 59 47 51 5 74 64 55 4 44 43 7 32 29 67 6 15 26 13 36 17 61 65 72 22 2 39 53 12 30 3 11 58 31 63 40 41 54 60 37 8 33 21 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.71 22 0.28 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 41 0.5 5 -0.57 6 -0.17 7 0.03 8 0.42 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 6 11 16 17 18 19 20 rings 6 7 9 10 12 13 14 rings 23 0 0 0 1 1 0 0 1 1