487101 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 17 9 9 9 8 8 8 8 7 7 7 7 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 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 20 21 22 23 23 24 25 26 28 28 29 17 19 26 30 13 36 22 27 40 27 14 15 16 18 23 25 25 29 29 41 42 14 15 31 32 33 34 35 17 19 18 20 21 21 22 37 24 24 38 27 26 28 30 39 30 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 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 37 38 39 40 41 42 1.3485 3.4475 -1.5782 -1.7231 6.7064 -1.4291 -3.9127 -4.9779 3.597 -1.3417 -1.4167 -1.4911 5.4014 4.2197 4.7803 2.3417 1.1504 -0.1015 2.3105 -0.107 1.088 -1.3928 -2.5201 -2.6315 -1.4412 -1.558 -3.9714 -1.6541 -1.5122 -1.6316 5.3993 4.4292 3.734 4.6399 5.2464 6.8768 1.085 -3.404 -1.7459 -4.7941 -1.9638 -1.412 1.6272 -2.9314 1.241 5.4757 0.5658 -4.1156 -3.8846 -2.146 -0.2122 -0.0164 2.1364 4.2698 0.7365 0.7363 -0.5235 -0.8337 -0.1025 -0.7422 -2.2214 -2.1535 -2.8855 -2.8938 -0.7574 -2.0905 1.4115 1.9912 -2.6777 3.3757 3.4793 4.1413 1.5924 0.3175 1.705 -0.5 -1.4637 1.4015 -3.971 -0.1278 3.8569 -4.3113 5.1651 3.7809 -0.2405 0.0515 2.3812 0.2635 0.3707 0.0891 -0.7538 0.2822 -0.1114 -0.0631 -1.1369 -2.19 -0.2271 0.7477 -0.8381 -0.0613 -0.0938 -0.0317 0.02 0.0205 0.0553 0.0144 -0.1242 -0.0952 0.0119 1.272 -0.1522 1.3572 -1.0146 0.1968 -0.9138 1.7376 0.8557 -1.9215 -0.531 0.8377 0.1012 -0.1927 2.326 -0.8108 -2.1758 -3.0729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00076EBD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 125.8203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.133 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122626325597324542 10670039 82 18337126643873181260 1100329 8 18050290567859916539 11045515 52 18335699511464715589 11582403 64 16303721475565861133 12788726 201 18261663844226510818 13004483 165 18410285913490654563 13140716 1 18122067765184395274 138480 1 16033238161519881182 14178342 30 18337945706630883778 14955137 171 18049174546551999787 15439362 3 17473817811613030501 15961568 22 17979634856133473164 16087824 20 18411139122403801541 16988056 13 18050263042194647845 19427546 62 17689719662562915001 20510252 161 18413107255684303434 20600515 1 18127709320591406023 20642791 178 17398109838654420453 20642791 239 17466809476614792356 21049683 271 17900545884750062831 21120745 212 18196396889831403964 21641784 216 18262533588262932108 21796203 349 17684406066135892267 22113638 7 17980478189440207846 22907989 373 18338222782922812557 23366157 5 17252854465462906339 23558518 356 18261962825690522314 23559900 14 17762890366374821827 238 59 16671590539367967069 24771750 20 17470455496270523039 283562 15 18409446998855662410 3178227 256 18120107323621823675 3380486 145 18337122219698137465 350125 39 18195254312428907066 469060 322 18336837475676327752 474 4 17332239801772698345 5252454 2 18049179782343577524 6677587 24 15583944892797986085 7399639 24 17903658284478483929 9981440 41 17977096864825428240 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 554.03 8.61 6.53 1.13 13.24 4.74 0.08 -3.61 -0.07 -8.07 -0.85 -0.57 1.27 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1226.383 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.18 10 -0.3 11 -0.62 12 -0.9 13 0.26 14 0.25 15 0.25 16 0.1 17 0.18 18 0.1 19 0.19 2 -0.19 20 0.09 21 -0.15 22 0.47 23 -0.05 24 0.03 25 0.41 26 0.19 27 0.71 28 -0.15 29 0.41 3 -0.19 30 0.19 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.5 41 0.4 42 0.4 5 -0.66 6 -0.57 7 -0.65 8 -0.57 9 -0.59 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 12 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 11 12 29 cation 3 7 8 27 anion 4 9 13 14 15 rings 6 10 18 20 22 23 24 rings 6 11 25 26 28 29 30 rings 6 16 17 18 19 20 21 rings 30 0 0 0 0 0 0 0 1 2