69408536 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 43 8 8 8 8 7 7 7 6 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 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 25 25 25 13 36 11 18 26 8 9 11 18 25 35 26 42 43 10 15 14 27 28 13 16 12 13 18 20 21 17 29 19 30 19 31 32 22 33 23 34 24 37 24 38 39 26 40 41 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 34 35 36 37 38 39 40 41 42 43 -2.2843 -0.1431 -3.0201 -5.4261 1.1595 -3.1197 -6.6768 1.2385 2.379 0.0715 -0.0427 -1.2781 -1.2128 3.2461 2.4579 0.1522 2.5203 -2.5617 1.3672 4.5479 2.7497 5.3534 3.5549 4.8569 -4.3761 -5.5133 2.1215 2.9054 3.3855 -0.7304 3.4681 1.4093 4.9639 1.7422 -2.6404 -3.0906 6.3692 3.1691 5.4845 -4.4943 -4.357 -6.736 -7.5258 -1.9204 1.8515 1.1382 -0.524 0.0085 0.9495 1.2025 -1.3104 0.6411 -1.925 0.7127 0.0386 -1.2057 1.1502 -2.0107 -3.2254 -3.2982 0.7673 -3.9062 0.6712 2.1026 1.1446 2.576 2.097 1.634 0.6402 1.4976 -0.0486 -1.6222 -3.7343 -3.8275 -4.9093 -0.0505 2.4952 0.5974 -1.3874 0.7763 3.3192 2.4671 2.4121 2.0952 2.1733 0.6526 -0.4296 1.5576 1.7026 -1.1496 1.0257 -0.6193 -0.289 0.4818 1.5261 0.0019 1.095 0.5741 0.0653 0.4113 0.4148 -0.5331 -0.1184 0.629 -0.5924 0.2654 -0.4786 -0.7705 -1.5145 -1.6603 -0.8262 -0.7689 2.1622 2.1968 0.8092 -0.9141 -0.1516 -1.006 0.9627 -0.3784 -1.4433 -0.3318 -0.8805 -2.2062 -2.4658 -0.0655 -1.8178 0.0011 -0.2094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423171800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.2186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17775281617189711630 11045515 52 17473550144529187846 11135609 187 18413386544744369145 12633257 1 13768206172488179852 12730499 353 18411983563812286923 12788726 201 17614841142885027034 12895836 83 18190745426087510244 133893 2 18124053242497009994 13540713 5 17771634455658171401 13583140 156 17458911431157667683 13836976 161 18410006624646464048 13911987 19 18338530740658073949 14790565 3 18195528327453502497 14863182 85 17773861031160932306 15475509 35 11959719508620698405 15849732 13 18262225661220662754 15961568 22 17676205754066537917 16752209 62 18197213870357870610 167882 2 18336832987715149182 19591789 44 18053951932774003667 21304303 94 17917998247849620086 21344244 181 17274832397021172990 21344244 246 18271250413606608478 21756936 100 17170121584794032912 22149856 69 18343305852092576195 22393880 68 17845923152141453951 22907989 373 17764602305846725214 23366157 5 18191586354650480195 23419403 2 17468251795879923338 23559900 14 18270106903959221059 25147074 1 17845100558588077785 2838139 119 17676198095833815733 3298306 158 18342737459228875023 46194498 28 18189611640815319621 474 4 18334294257983900106 57527295 17 16701200615780617296 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.65 11.23 3.85 1.37 12.54 3.95 0.15 -9.25 -4.86 -3.23 -1.31 -0.32 -0.73 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1080.758 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 267.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 30 54 53 60 21 46 16 2 38 58 22 32 13 47 43 44 45 34 36 6 57 49 42 9 50 17 31 62 10 48 28 14 35 12 11 23 51 18 33 61 5 20 55 56 27 15 26 3 37 41 25 39 40 59 4 52 19 8 24 29 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.53 10 0.03 11 0.62 12 0.03 13 0.05 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.36 26 0.57 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.37 43 0.37 5 -0.48 6 -0.73 7 -0.8 8 0.12 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 14 20 21 22 23 24 rings 6 5 8 10 11 12 13 rings 6 8 10 15 16 17 19 rings 26 0 0 0 0 0 0 0 1 21