70700084 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 8 8 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 3 4 4 4 5 5 6 6 7 7 7 8 8 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 30 9 4 5 7 9 6 18 19 8 11 10 12 20 21 22 10 23 24 25 26 27 13 14 15 28 16 29 17 31 17 32 33 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 4 5 7 9 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 1.8544 2.6544 1.9745 0.4661 2.4125 -0.4251 2.796 1.5058 2.2076 0.1003 3.8744 -1.8736 -2.4792 -2.6311 -3.8426 -3.9945 -4.6002 0.3544 0.0821 2.3925 3.8391 2.7946 1.8065 -0.5155 4.4679 4.0699 4.238 -1.9043 -2.1776 1.9988 -4.3141 -4.5847 -5.6617 -2.5272 -0.9623 -0.3054 -0.341 1.0535 0.5427 -0.7874 1.9151 -1.2679 1.5974 1.407 0.2352 -0.0292 0.2104 -0.3186 -0.0789 -0.3434 -0.002 -1.3688 -1.7168 -0.9899 -0.0399 2.8798 2.2641 0.6352 2.3523 1.5167 -0.0197 0.4182 -3.1679 -0.5257 -0.0974 -0.5688 0.2124 1.6641 -0.5728 -0.9598 -0.0369 -0.1092 -1.7785 0.4602 0.5684 0.5395 -0.0432 -0.0482 1.1802 -1.219 1.2377 -1.1616 0.0668 -2 -0.9357 -2.198 -1.5079 -2.5802 0.8573 1.1359 0.4563 0.4748 -1.0698 2.1031 -2.185 0.9409 2.1939 -2.0731 0.1115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436CC3400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.9485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18273214218070868756 12236239 1 17274829081870603541 12553582 1 18341901740424259751 12616999 72 17313116258165895582 12707595 3 18411705361278843799 12932764 1 18334859428720139799 13296908 3 18272371919334080269 13705890 14 17313106336654064166 14144814 61 17703793634815407325 14252887 29 18130797762696175188 14289901 80 18040998487998545333 15219456 202 17967526878899251817 15375358 24 17967810587195743913 15375462 189 18273215296170742705 16945 1 18410855477540373444 18186145 218 18335426755297976517 19049666 15 18042115488648812997 19422 9 17203338792508213597 200 152 18202279238896320501 20279233 1 17967250927297904721 20361792 2 18271807878490601293 204376 136 18263926725330015244 20559304 39 17203330030727697169 20645477 70 18410002218020795511 21730867 7 18186521029129488640 2255824 54 18341898536194027764 23557571 272 16805593772532954565 23559900 14 17022894614884966658 296302 2 18186517730710838213 4175511 335 18113903732307735526 474 4 17558257993443777304 77492 1 17418378012789053453 81539 233 18262519316097344708 9981440 41 15833360773480990592 9999458 23 17822569529868855180 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 7.67 1.68 1.39 5.99 0.11 0.03 0.45 -0.09 -1.92 0.25 0.12 0.4 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 724.526 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 8 1 10 3 9 4 7 6 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.65 10 -0.15 11 0.14 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 23 0.15 24 0.15 28 0.15 29 0.15 3 0.2 30 0.5 31 0.15 32 0.15 33 0.15 4 0.14 5 -0.28 6 -0.17 8 -0.15 9 0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 6 12 13 14 15 16 17 rings 6 3 4 5 6 8 10 rings 17 1 0 1 0 0 0 0 1 1