20835620 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 6 31 6 19 21 32 21 9 25 8 10 27 14 11 12 11 13 22 15 23 15 24 16 18 26 17 28 19 21 20 29 20 30 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 8 -1 7 14 18 16 2 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 5.3169 4.2562 -5.2013 -4.2781 -2.0898 4.8064 0.5084 -0.4159 3.813 1.6882 2.6403 4.0335 1.9087 -1.5697 3.0815 -1.7666 -2.9479 -2.7347 -4.1115 -3.9129 -3.0247 2.4666 4.9433 1.19 5.6035 3.2535 0.3973 -0.9485 -2.6012 -4.7614 5.8918 -4.372 -1.1722 -2.4411 -0.1839 -2.4993 -2.7905 -1.2125 0.8336 1.7952 -0.1691 0.8326 -0.1687 0.8316 1.8333 1.3337 1.8329 -0.125 -0.6258 2.2099 0.2582 1.71 -2.0828 -0.947 0.8419 2.629 -1.0534 2.6119 0.1427 -0.8164 3.2777 2.3609 -1.9559 -3.4714 -1.2881 0.2499 0.6165 -0.098 0.4995 0.045 -1.0805 -0.9077 0.2441 -0.3199 -0.511 1.1904 0.6264 -0.543 1.3816 -0.3561 0.0214 -0.2952 0.2685 0.0811 0.175 -1.2509 1.7847 0.8026 0.6908 2.1185 -1.8143 -0.5222 -0.4291 0.2608 -1.263 -0.0066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013DED2400000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.9338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.163 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 16613364737304159584 11045977 3 18272647935228275744 11128504 68 16515977995045922964 11370993 144 18202847647173166881 11405975 8 18272369767312969464 11552529 35 17773310343122466911 12346177 29 18261661654167521541 12507560 40 18272646852991631592 12553582 1 17312817195208449717 12596602 18 14476661010825546374 12633257 1 18059027119823755809 12670546 177 11025794288584156513 12892183 10 18129656542467232936 13402501 40 18341055103807984462 13533116 47 18198620124228410239 13551218 46 18409732859421230667 13583140 156 17845923156104365216 13675066 3 18131343116353519448 14251751 18 18115578233220379506 14341114 176 18343305863970350744 14420673 8 18267590108942606350 14617045 38 18335711498544787522 14739800 52 10159403251408530798 14866123 147 17119737181298662674 15042514 8 18334583490626199555 15537594 2 17821731598090264754 17492 89 18191589859412293891 17804303 29 18410858732914697900 1813 80 17240480329454064253 19141452 34 18410856586042628559 193927 3 17750240369021709987 20281475 54 18334012808993329684 20681677 274 18343015614312209368 21065198 57 18413666915666493112 21065199 12 18271518796995207032 21673915 165 18336822086845494010 23559900 14 18412258454256395144 2838139 119 15625663783451582809 316301 35 18408597051035457394 351380 3 17530685402692856488 4214541 1 18411418393044437593 474 4 13542465405513005648 5104073 3 18272929423200457536 56633871 153 18337684108948013691 5924683 9 18130498756143231391 59755656 215 18336262337143751319 602551 16 18334855026394491976 6433294 58 18264485075500569962 8863177 126 18341895195200153166 9709674 26 18338795740165883467 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.88 11.37 2.79 1 3.7 1.28 -0.02 4.38 -1.23 -1.13 -0.26 0.82 -0.24 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 832.343 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 80 73 77 11 35 54 78 64 75 19 53 79 40 25 30 46 26 12 66 49 34 36 22 62 56 39 72 67 61 81 31 68 8 29 60 74 18 13 71 32 38 2 63 70 27 76 55 1 41 45 24 69 33 59 15 50 47 48 42 4 21 16 44 65 52 14 20 28 7 17 51 6 43 5 23 37 58 57 10 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.51 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 0.42 15 -0.15 16 -0.14 17 0.03 18 -0.14 19 0.54 2 -0.75 20 -0.14 21 0.71 22 0.15 23 0.15 24 0.15 25 0.36 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.4 32 0.5 4 -0.65 5 -0.57 6 0.49 7 -0.46 8 -0.49 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 4 5 21 anion 6 14 16 17 18 19 20 rings 6 9 10 11 12 13 15 rings 21 0 0 0 1 1 0 0 1 4