70679551 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 14 18 8 11 28 11 35 36 18 40 41 7 8 9 10 13 14 11 18 12 15 16 19 17 29 20 21 30 17 31 32 22 33 23 24 22 34 37 25 38 26 39 27 42 27 43 44 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 1.5048 -2.9732 0.9054 -0.1971 -3.5357 -0.7004 -1.3421 0.6345 -1.2515 -1.4125 -0.2366 -2.0581 -1.9004 1.6286 -0.8561 -2.6143 -2.5353 -2.6073 -2.1284 2.8761 -0.9353 -1.5702 3.8025 3.1037 4.9568 4.2579 5.1844 1.8059 -1.8507 -0.3505 -3.1153 -2.9699 -2.6199 -0.501 -1.0201 0.654 -1.6314 3.6507 2.4025 -3.3589 -4.4947 5.6782 4.4332 6.0824 -0.1219 3.4868 2.5075 4.3623 1.3583 0.9811 -0.2772 1.223 2.162 -1.3231 3.0894 -2.5301 -0.4191 0.3541 -1.1977 -2.6556 -1.6061 2.3962 -3.5761 -0.0484 -2.2471 -3.4341 -0.8999 0.4293 -1.2735 0.0557 -0.7957 2.9624 0.3863 -0.2923 -3.5743 -1.7161 -4.5128 -2.1376 4.8296 4.9163 -4.2507 -1.2875 1.0751 0.4413 1.5126 -1.9367 0.4232 -1.0875 2.3563 -1.0524 0.2586 -0.6722 -0.4112 0.4138 0.7075 0.6522 -0.1422 -0.227 -0.2268 0.1325 1.9782 1.2054 -1.5104 1.4158 2.3317 -0.556 -0.802 0.4629 -2.4262 -2.0727 1.065 -0.8276 0.3766 -1.516 -0.9139 0.3202 2.7077 -1.8361 1.7138 3.321 -0.5474 -3.4157 -1.0393 -0.6636 -2.7862 2.0686 -1.3448 -0.0333 -0.7072 0.845 -2.5229 -1.4505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367BFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.928 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 8861794981080694221 10483366 6 18199443533978866807 107951 10 17971203525175706843 11578080 2 17486192707382887321 12035758 1 18267607765884885609 12156800 1 15976026465828657830 12160290 23 18265033782798774857 12422481 6 18128842866046996835 12553582 1 18264774440205349618 12597179 24 18123478181057534385 12633257 1 16127273240862171226 12714826 92 18272379667755736642 12788726 201 18187920655955454363 13009979 54 17484826035545811778 13149001 5 18267844173248292260 13257819 37 18192718847321209237 14674994 50 17202748418977884287 14844126 61 18338782434964284610 15163728 17 17030232575047942364 1813 80 18125723636840961742 18981168 100 8645669459361610528 20567600 347 17907569229868047821 20602899 9 17845927421117166123 20645476 183 17823696365250263376 20905425 154 16249386788800961115 21421566 26 18341066197734370628 21731516 1 18268429221082231978 22907989 373 18410867550461555229 23419403 2 16054027083354620483 23559900 14 18339075979231366672 23598288 3 18261120651243716418 23728640 28 18268134380040793138 35225 105 18189322498747011615 70251023 43 18048032158091458883 81228 2 18050812724356028105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 7.05 4.63 2.08 10.84 2.76 0.24 -3.54 -0.27 -4.59 -2.35 -0.81 -1.39 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1194.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 11 7 15 16 8 5 17 9 4 6 18 3 10 12 14 13 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 11 -0.07 13 -0.15 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 0.72 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.88 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.8 6 -0.05 7 0.05 8 -0.24 9 -0.09 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 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 donor 5 3 6 8 9 11 rings 6 10 12 15 19 21 22 rings 6 20 23 24 25 26 27 rings 6 7 10 12 13 16 17 rings 27 0 0 0 0 0 0 0 1 21