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54 55 56 57 58 59 60 61 62 3.3529 -3.3609 -2.5877 2.9123 2.1858 -1.9134 -0.8406 -4.8674 0.5172 0.8535 1.8922 -0.6466 0.3242 -0.9299 -2.1861 4.5468 3.3226 1.2147 4.5126 5.7969 6.0288 0.4535 -2.6759 -2.7803 2.5777 0.9951 3.1303 2.3497 -4.0317 -4.2979 -5.4991 -6.0252 2.061 -6.385 0.3273 0.8414 2.5659 1.8662 -0.6084 -0.6099 -2.9346 4.812 4.2317 3.9226 5.5907 6.5837 -1.6089 6.4079 6.6472 -3.3792 -1.8527 3.21 0.3348 4.1826 -3.6679 -3.5986 -5.7444 -6.6804 2.6719 1.2578 1.6801 -7.3268 2.606 -1.9306 3.1578 -5.3693 1.8283 1.0571 -2.4901 0.8437 0.9315 1.6008 1.4053 1.5785 -0.6122 -1.138 -0.3994 2.3992 2.2955 -1.6584 3.4763 3.1148 3.6488 -2.835 -0.6919 1.9527 -1.7552 -4.0945 -3.0092 -4.1605 1.4258 1.5396 1.0232 0.3532 -6.5111 0.4172 2.534 0.9547 0.6386 2.2456 1.3164 2.6709 -0.7288 1.409 3.1319 4.3655 3.9037 2.4641 -3.1418 4.6711 2.992 0.0755 -0.7448 -0.8748 -4.9515 -3.0757 -2.0951 2.012 1.0921 -0.1102 -7.3845 -6.4605 -6.6706 0.0073 -2.1038 2.3522 -0.0339 -0.7889 -0.2975 0.759 0.446 0.4542 0.5348 -0.8212 1.057 1.3102 0.4245 0.6233 0.943 0.0195 -0.9078 0.0809 1.1235 -0.5335 0.8955 0.1122 2.3603 0.1187 -0.2677 -0.172 -0.5545 -0.5045 -0.435 -1.7901 -2.2628 -0.0422 -0.7206 -1.3787 -1.0437 -1.7039 1.446 1.7585 2.3742 1.2402 0.2153 0.422 2.1221 0.8725 -1.2663 -0.9242 0.5282 0.9666 1.5181 2.7002 3.0814 -0.3207 -0.1235 -0.8201 3.26 -2.4718 -3.3184 0.688 -0.9718 -1.4637 0.294 -1.725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CEE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.0618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.235 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18052256499789587255 10258939 38 17751654375171628555 10930396 42 17901075587968938194 11045515 52 17615413554075797286 11135926 11 18411976984128429541 11331351 85 17266108597057042186 11763715 3 16916223235052997314 12422481 6 17749102340122240900 12597179 24 18261108612429215465 13540713 4 18114478794359082299 13540713 5 17987521399551940537 13911987 19 18267029525400425905 14508225 48 17833834871902578478 14955137 171 17474418784258062504 15082195 135 18267579118020413095 15219462 58 18193864598883664477 15324884 4 17822875090911184379 15439362 3 18337667499665934109 15775530 1 18042431108515203171 19304144 158 18114725115282176637 19319366 153 18272077318742076228 20554085 129 18129925893221058368 20775438 99 18266717187511361199 21033648 29 18127122207268958088 21304303 282 17982154919261452558 21344244 246 18411413986297228927 22182313 1 18114481006108827961 23559900 14 18265332802917167731 23569943 247 14185691713362461892 3103668 31 17762330723061052207 4015057 19 18047483226842843571 4017518 198 18411421748447513950 4403749 210 18048590714388574152 4409770 3 17977376471432822478 44802255 64 18118416274452817812 45266715 3 18343868827383473108 46194498 28 18189602866413288461 5080951 261 17485645172114212646 5085150 59 18266446780305857584 5171179 24 17975969873912320692 6669772 16 18412824707028721846 6691757 9 18199751526358086024 6898599 12 17831863821754604028 9981440 41 18336828705252849992 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 12.21 7.15 1.66 7.33 13.02 0.11 -13.75 -3.65 -12.79 -1.74 1.67 -0.44 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1447.524 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 35 45 5 17 25 6 30 14 28 20 16 44 18 32 27 39 37 42 41 15 3 12 24 7 10 8 19 40 31 9 33 11 38 26 2 23 4 29 21 13 36 22 43 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 0.05 17 0.58 2 -0.68 22 -0.15 23 0.28 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.4 3 -0.57 30 -0.15 31 -0.15 32 0.16 33 0.28 34 -0.15 4 -0.36 47 0.27 5 -0.51 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 7 0.03 8 -0.62 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 acceptor 4 16 19 20 21 rings 4 5 9 10 11 rings 5 7 13 14 18 22 rings 6 18 22 25 26 27 28 rings 6 6 9 12 13 14 15 rings 6 8 29 30 31 32 34 rings 34 1 1 0 0 0 0 0 1 1