9115 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 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 23 23 24 2 3 7 4 8 5 9 6 10 6 11 12 13 15 14 23 18 21 16 24 17 20 19 22 21 25 15 26 27 19 32 22 29 20 34 28 31 30 35 24 33 36 1 1 2 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 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 -0.5083 0.8889 -1.3972 1.3972 -0.8889 0.5083 -1.016 1.7769 -2.793 2.7929 -1.7769 1.0161 -2.4028 1.2571 -0.1218 3.28 -1.2569 -3.6599 2.4028 -3.1582 -3.28 0.1219 3.1581 3.6598 -2.8165 1.9217 -0.49 2.8166 -1.9215 -4.3508 -3.8609 4.3508 3.8609 -4.7383 0.49 4.7382 -1.3198 -1.1001 -0.2197 0.2198 1.1001 1.3198 -2.6382 -2.199 -0.4393 0.4392 2.199 2.6383 -2.8386 -3.5001 -3.7169 1.753 3.5001 0.6615 2.8386 1.9641 -1.753 3.717 -1.964 -0.6615 -3.845 -4.3616 -4.7409 3.845 4.3616 -1.9462 2.7949 1.9461 -2.7948 0.5167 4.741 -0.5167 0 -0.0001 0 -0.0001 0 0 0 0 -0.0001 -0.0001 0.0001 0 0 0.0002 0.0002 -0.0001 0.0001 -0.0001 0.0001 0 -0.0002 0.0001 0 -0.0001 0 0.0004 0.0004 0.0002 0.0002 -0.0002 0.0001 -0.0001 0 -0.0001 0.0002 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000239B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.0553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410856602791052898 10616163 171 18266180706665002182 10693767 8 17913179037589054767 10967382 1 18338517409158026341 1100329 8 18338798914062254259 11578080 2 16167163685847144052 12038231 1 18410855481602998277 12539773 59 17559666240468934849 12553582 1 18266458702633897967 13122387 1 17762055436946636806 13140716 1 18410575084663079273 138480 1 17978510836498432000 14223421 5 18410575067488484482 14790565 3 18266198264592548357 16945 1 18266459797802975238 19591789 44 18410579525664537735 19930381 70 18410008875193762691 20739085 24 18191333609152818985 20775438 99 16905198737447674455 20905425 154 18197223748297036524 2334 1 18338799042911272967 23559900 14 18413384337531903888 238 59 17539364844809533317 2748010 2 18410575123317784622 335352 9 18338516343868883389 350125 39 18337960085485097323 352729 6 18410575050303340550 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493.91 5.32 5.32 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1208.838 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 210.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 6 1 2 3 4 5 6 rings 6 1 2 7 8 14 15 rings 6 1 3 7 9 13 21 rings 6 2 4 8 10 23 24 rings 6 3 5 9 11 18 20 rings 6 4 6 10 12 16 19 rings 6 5 6 11 12 17 22 rings 24 0 0 0 0 0 0 0 1 1