73686484 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 16 8 8 7 7 6 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 19 20 11 37 11 6 9 10 19 21 7 11 26 8 27 28 9 29 30 31 32 12 13 14 33 15 34 16 35 16 36 17 18 38 19 39 21 22 23 24 40 25 41 25 42 43 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 7 11 26 3 1 17 16 38 18 19 39 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 40 41 42 43 -4.2243 5.6108 5.2533 4.5232 -4.1169 5.3266 6.7151 6.7821 5.3585 3.1421 5.386 2.4128 2.4771 1.0186 1.0828 0.3535 -1.1004 -1.9098 -3.3827 -5.7202 -5.46 -7.0295 -6.5509 -8.0908 -7.8569 4.9387 6.7783 7.533 7.5207 7.0423 5.1286 5.247 2.8856 3.0047 0.496 0.5813 5.6539 -1.5491 -1.4763 -7.2197 -6.3796 -9.1121 -8.695 -1.7919 -2.8044 -1.4934 0.5945 0.7847 -0.5039 0.11 1.1852 1.7326 0.6309 -1.6213 -0.4955 1.7939 -0.4586 1.8307 0.7043 0.7427 -0.3425 -0.3033 -0.9344 0.439 -1.4407 1.3353 -0.5322 0.8381 -0.8618 0.5799 -0.6118 1.9607 0.7367 2.1022 2.5476 -1.4207 2.6942 -1.3524 2.7458 -3.5501 1.7339 -1.3383 -2.5094 2.4079 -0.9033 1.5297 0.0142 -0.2737 1.5564 -0.1088 -0.0285 -0.6462 -0.8389 0.2355 0.2768 -0.102 0.3484 -0.4831 0.2863 -0.4761 0.2933 -0.0878 -0.0804 -0.049 -0.0239 0.0267 0.0003 0.0578 0.0051 0.0618 0.0358 -1.6068 -1.8282 -0.7508 0.0135 1.2017 1.2819 -0.4479 -0.7966 0.5868 -0.8034 0.5992 0.3622 -0.0877 -0.0108 0.0782 -0.015 0.0856 0.0395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04645DD400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.2484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.799 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18338798914949406309 10299344 5 18260550026225811743 10411042 1 18196092137270989934 11135609 127 17750522952522593884 11315181 36 18060706113504280089 11524674 6 17203326732804945799 117089 54 17698456425561700454 11719270 70 17917712387590052207 11991303 11 13262690248183356985 12166972 35 18408888464440312265 12236239 1 18412826889220150433 12516196 113 18273215308918884329 13533116 47 18261391110120150906 13685833 64 18410294717993678453 13885169 127 18410856551804586301 14170010 4 18411419540017191308 14251764 18 18410855473582749997 14251764 46 17095524010946305333 14933364 13 18410856572910034277 15183329 4 18411703170982582161 15352257 5 18334012796018932071 15419008 47 16271923792463719393 15461852 350 16988839506580346469 15849732 13 18131915978880470437 16120349 18 18262517108226023300 19841028 212 18335700491192805706 20281389 69 18408040706604573965 21130935 74 18342458136294855139 21150785 3 16081088198949104791 21267235 1 18343589546433494933 21315763 28 18413108390420397477 21792934 111 18271514317892735816 23516275 137 18263945257719175619 23522609 53 18119278149208007957 23536379 177 18409730668766136257 23559900 14 18341325699938203657 23569943 247 17532925013711675331 255183 451 18127139576886498534 3004659 81 18408605868038631448 335352 9 18413108390014228965 34797466 226 16128662972484042408 3545911 37 18413389856675382637 397830 11 14619932959097465655 4073 2 18042689583672998762 4340502 62 17676481770830183602 465052 167 18343585131882107782 5104073 3 18201716207359867112 59755656 215 18410014321286082247 59755656 520 17894627089615785603 6441014 3 16834053265498990246 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.64 25.09 2 0.76 19 0.57 0.08 2.82 0.41 -1.76 0.22 -0.75 0.13 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1076.65 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.8 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 9 8 2 7 6 4 10 5 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.08 10 0.1 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 -0.18 18 -0.11 19 0.33 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.43 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 5 1 5 19 20 21 rings 5 4 6 7 8 9 rings 6 10 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 25 1 0 1 1 0 1 0 1 1