72191951 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 17 8 7 7 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 5 6 6 7 7 8 8 8 9 9 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 17 10 6 10 13 7 11 24 6 7 8 19 9 20 12 21 10 22 23 11 14 15 25 26 27 16 28 29 17 30 18 31 32 33 34 18 35 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 6 7 8 19 3 1 6 3 5 9 20 3 1 7 4 5 12 21 3 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 -4.4558 3.6037 1.3237 -0.0948 1.5105 0.5741 1.3094 2.8966 -0.8228 2.6978 -1.0906 2.1077 0.7481 -1.8765 -2.4147 0.6155 -3.1812 -3.4507 1.3451 0.5263 1.6353 3.1788 3.6866 -0.3336 3.1835 1.9318 1.8116 -0.2087 1.4192 -1.679 -2.6484 1.5979 0.0022 0.1622 -4.4627 -1.6238 -1.5069 -1.1508 2.3105 0.9209 -0.2906 1.9509 0.2629 0.0852 -0.9001 1.3549 3.2328 -2.2869 -0.8267 1.6819 -3.4871 -0.4914 0.7642 1.4136 -0.8157 1.5258 -0.1386 0.9214 3.1734 3.0412 3.9601 3.7067 -2.0092 -2.5542 -1.7983 2.6646 -3.8096 -3.2725 -4.3259 1.0483 0.3589 -0.6759 -0.185 -0.3832 0.8769 0.7242 -0.26 0.8213 0.3016 -0.1239 -0.2389 -0.0108 -0.8798 0.4858 -0.575 0.0346 0.13 -0.4007 1.8438 1.6887 -1.218 1.8005 0.4563 -0.8597 0.0274 -0.8116 0.9318 -1.3282 -1.7044 0.9294 -0.9797 0.3964 0.9134 -0.5027 -0.6772 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044D8FCF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.6812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18193838377796741585 12423570 1 18195514012279974056 12553582 1 18194118504137767201 13140716 1 18409724058590331169 14178342 30 18269550555206588001 14251717 144 18340483490931432847 15219456 202 18411976962273505425 15536298 74 18338516447201760409 16945 1 18265610987774881977 17990270 104 18408600370422593761 193761 8 17978790443570680722 19591789 44 18266182927337174078 20201158 50 18339357440431599031 20588541 1 18194117408847370520 20645477 70 18263635320726338087 20739085 24 18117302409075947929 20905425 154 17835798604101812814 21501502 16 18335988635757503513 21524375 3 17974004243474697896 221490 88 18336270127718586355 22182313 1 18337659884625393796 22721475 48 18340207362798498609 22802520 49 17980475663856402033 23184049 29 17544189385530967050 2334 1 18264766739065009617 23402539 116 18261950726741093822 23419403 2 15539442477548956696 23559900 14 18337099073391229314 2748010 2 18335412512833384797 2871803 45 18411129239135966623 3060560 45 18342166748332944446 7364860 26 18339644545968464664 7832392 63 18196371420896631257 81228 2 17834116342679157168 8809292 202 18261959552803798867 9709674 26 18335137656865137323 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 356.47 5.85 3.43 0.85 4.37 0.6 0.03 0.94 0.22 -1.7 -0.64 -0.15 0.08 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 756.939 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 201 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 3 8 4 5 2 9 7 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.18 10 0.57 11 0.1 13 0.3 14 -0.15 15 -0.15 17 0.18 18 -0.15 2 -0.57 24 0.4 3 -0.66 30 0.15 31 0.15 35 0.15 4 -0.87 6 0.44 7 0.37 8 0.06 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 4 cation 1 4 donor 5 3 5 6 8 10 rings 6 4 5 6 7 9 11 rings 6 9 11 14 15 17 18 rings 18 3 0 3 0 0 0 0 1 2