64962672 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 17 8 8 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 16 9 10 6 9 13 7 10 23 8 10 21 9 11 12 14 15 22 24 25 26 27 28 29 16 17 30 31 32 33 34 35 18 19 36 20 37 20 38 39 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 4 8 10 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 36 37 38 39 1.3877 -0.1505 -2.4568 0.0464 -2.4116 -0.7003 -2.1129 -1.0551 -0.6387 -1.9198 -2.3323 -3.0502 1.4943 0.1882 -2.1277 2.2001 2.1831 3.5947 3.5777 4.2836 -0.0703 -1.4475 -3.225 -2.1581 -1.6498 -3.3545 -3.0463 -2.7757 -4.0874 0.7524 -0.0914 0.8515 -1.8373 -3.1001 -2.2863 1.6544 4.1599 4.1141 5.3695 0.3306 -2.2559 1.7006 -0.2078 -0.4886 1.0406 -1.4557 1.7664 -1.3651 0.7919 -2.8647 -1.2737 -0.1803 2.4019 2.8255 0.0573 -0.3954 0.08 -0.3727 -0.135 1.7105 1.0681 -0.6708 -3.6457 -3.0535 -2.9851 -0.2515 -1.9366 -1.4945 2.9921 3.0743 1.6564 3.5208 2.382 3.4242 -0.5791 0.2641 -0.5391 -0.117 2.6434 -1.1693 1.6634 -0.0573 1.003 0.1623 -0.0422 -1.1319 -0.4678 1.0296 0.5408 -1.2395 -0.0359 -1.7527 -0.8805 1.1435 -1.2296 1.1291 -1.244 -0.0646 0.7611 -1.8767 1.5837 -0.2082 1.3784 0.9184 -1.6219 -2.0675 -0.9606 -1.0229 -2.572 -2.1899 -0.0855 -0.6449 -1.7855 -2.1612 2.0393 -2.1736 -0.0761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF407000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.6731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17983319039670713984 10989021 7 18189622811471634620 11578080 2 16881282022954372804 12403814 3 18261968370176543576 12633257 1 16558200439358358090 12716301 132 18266999709720717192 14181834 199 17762879362282747565 14614273 12 18339920416160086151 14787075 74 16375273629061708468 14817 1 17112339950561330969 15852999 172 18051670184168719687 16752209 62 18188750795866596383 16945 1 18260271845156694711 17357779 13 18057585733110048879 18981168 100 17417225711549340322 19049666 15 17632305531913513986 19868273 325 18187362129807921628 200 152 16660635289388000434 20361792 2 18115302418203378046 20525323 117 17894632509141475540 20600515 1 17975944847100469811 21452121 199 17764309839706150059 21524375 3 17464803580779856053 21756936 100 16952286203696496140 22112679 90 18190764078750246405 23419403 2 17262943447010640741 23557571 272 18412256242949442472 238 59 17402603053024736397 25 1 17487061046321443160 2748010 2 17989484117457890818 3286 77 17203041988793489662 34934 24 17676774179881552372 5845 1 9283570852637238179 77492 1 17458061552088333542 81228 2 18410852179010621931 90316 7 18186805755412630524 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 391.76 5.65 2.64 1.92 4.57 0.7 0.86 -1.21 0 -3.06 -0.94 0.48 0.32 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 815.222 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 10 5 14 6 13 2 12 3 11 9 4 8 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 13 0.12 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.73 6 0.36 7 0.36 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 11 12 hydrophobe 3 8 14 15 hydrophobe 6 13 16 17 18 19 20 rings 6 4 5 6 7 9 10 rings 20 1 0 1 0 0 0 0 1 3