71152195 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 8 8 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 13 32 14 33 13 14 6 7 8 18 9 19 20 10 21 22 11 12 13 23 24 14 25 26 15 27 16 28 17 29 17 30 31 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 4.9028 -4.8957 3.7769 -3.8698 -0.0255 1.2553 -1.3095 0.0094 2.5496 -2.5856 -0.568 0.6191 3.7727 -3.8214 -0.5358 0.6514 0.074 -0.0607 1.3531 1.1424 -1.1771 -1.4479 2.4614 2.7328 -2.481 -2.7578 -1.04 1.0568 -0.9842 1.1208 0.0983 5.7011 -5.7109 -1.0559 -1.3105 -2.4159 -1.9522 -0.5116 -1.2214 -1.1151 0.9898 -0.76 -0.8884 1.8687 1.485 -1.5173 -1.4359 3.2432 2.8592 3.7384 -0.676 -1.1606 -2.2956 -2.2008 -0.737 -0.9063 0.3009 -1.3723 0.1813 1.4983 0.8375 3.9277 3.2451 4.8083 -1.5343 -1.6742 -0.6906 -0.7259 0.7358 1.2008 -0.3866 0.1201 0.2385 -0.1286 -0.5618 -0.5775 -1.0448 1.024 -0.094 0.0944 -0.8085 1.2604 0.3441 -1.4727 1.2103 -0.0852 0.339 1.2602 -1.6443 -0.366 -1.555 -0.7274 -1.9508 1.7757 -1.5225 2.1607 0.5288 -0.3803 -0.319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043DB24300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 32.4021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12553582 1 18341602729149366518 12788726 201 18335141934653207434 13052359 8 17976535009972238877 13134695 92 18340201998679687045 136203 1 18122908629169595592 13955234 65 17978517760618943787 14347329 18 16589965163582208999 17980427 23 17561093496961765145 1813 80 18129958839440068263 18222031 100 18202843266243468318 18410436 195 18342461469041250853 18785283 64 17830176066392867513 20097449 115 18411703200868069779 20510252 161 18339360743604542466 20600515 1 18059313035723251798 20671657 1 18052264178567983455 20671657 53 18412547634725967387 21029758 11 18410292523244551039 21029758 27 18411707603151785903 21041028 32 18341904004156874441 21202864 24 17912099256408124273 21296965 67 18411981355840452422 21426921 1 18195249915068074750 21524375 3 17120299547126118493 22182313 1 18266152059143999909 23352939 185 18201727283953740712 23419403 2 18266435728875353548 23526113 38 17677902407718230683 23557571 272 18198629835059913166 23558518 356 17831021226021409090 23559900 14 18191579955877183219 2748010 2 18196342944873036109 283562 15 18336268921075876074 3091708 16 9210390665796173680 458136 41 17615706458372049553 5486654 2 17907861700009028485 6049 1 17896600777359112783 68521 5 18338238154637164478 7164475 11 18264773147610045462 7364860 26 18125441062447153125 81228 2 18122645871649973690 9981440 41 17052137080557263570 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.37 7.02 4.17 1.07 0.44 4.63 -0.12 -9.57 0.46 -0.3 -0.56 0.14 0.35 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 660.28 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 188.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 6 55 41 54 16 38 43 57 62 69 18 9 39 53 61 33 49 20 23 1 28 67 59 29 19 27 34 42 10 68 32 40 58 8 36 25 56 63 31 26 35 37 12 17 24 66 3 65 50 60 7 47 30 11 15 21 48 46 52 22 44 64 4 45 51 5 14 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.65 10 0.06 11 -0.15 12 -0.15 13 0.66 14 0.66 15 -0.15 16 -0.15 17 -0.15 2 -0.65 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 33 0.5 4 -0.57 5 0.14 8 -0.14 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 13 anion 3 2 4 14 anion 5 5 6 7 9 10 hydrophobe 6 8 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 1