60187377 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 9 9 9 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 21 21 21 22 22 22 23 23 24 25 25 25 26 26 27 27 28 29 29 29 30 30 32 32 33 33 33 31 31 31 18 54 17 20 24 11 13 17 15 16 24 20 29 52 12 15 34 14 18 35 14 16 36 20 37 38 39 23 19 40 41 21 22 42 25 43 44 26 45 46 28 47 27 26 48 49 50 51 28 30 53 31 55 56 32 57 33 58 59 60 61 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 11 8 12 15 34 1 1 12 11 18 14 35 2 1 13 8 16 14 36 2 1 14 12 13 20 37 1 1 30 27 57 32 33 58 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 6.0621 4.5193 4.3574 -1.4897 -2.704 2.4111 -0.1861 -1.6336 -0.2249 2.5592 -1.5506 -0.3459 -0.264 0.4185 -1.2306 0.2098 -2.7477 -0.8097 -4.0666 1.895 -5.1512 -4.5213 1.0358 0.1913 -5.8872 -5.9013 1.1411 1.5064 3.9862 1.6268 4.732 1.4133 0.6493 -2.4626 0.2402 -0.2093 0.2674 -2.1406 -0.903 0.0481 -1.4903 -4.0207 -4.7794 -5.8479 -4.5673 -3.8361 1.3873 -5.3351 -6.8951 -6.675 -6.1007 2.0356 2.196 -1.7741 4.1678 4.327 2.1556 1.8097 1.3355 0.0765 -0.079 -2.3098 -3.1507 -3.3461 -2.8273 -0.3568 -1.2397 3.3662 -0.6077 1.5025 -1.4012 -0.6102 -1.5393 -0.5289 -1.5964 0.8363 0.8852 -0.5163 -2.9345 -0.6366 -1.3998 0.1331 -2.1001 1.5338 2.7934 -0.9291 -2.1207 3.4863 2.8533 -1.2083 4.8066 -2.5174 5.8702 5.8102 -0.9515 -1.1242 -0.7611 -2.5799 1.446 0.8946 -3.6022 -3.3723 -0.2097 0.9445 0.5801 -2.4841 -2.7511 1.0818 -1.1711 -0.6111 -1.9867 -3.0618 -1.5662 3.2994 -3.723 -0.7135 -0.5425 4.9278 6.8352 5.7418 6.7377 4.9968 -0.9847 0.3065 -1.8646 3.2474 -2.1777 1.5094 2.2463 -0.1495 0.8544 -0.8083 1.3047 1.5921 -0.6261 0.2456 1.7088 -0.3261 -0.9568 2.0113 -0.2562 0.4064 -1.0116 -0.2265 -1.1602 1.2229 -1.8155 -0.8752 0.2814 -0.8433 -0.9292 0.5947 -0.8668 -0.186 -1.4676 1.7972 2.4205 -1.6953 -0.222 1.6309 2.7537 2.1422 1.2731 0.748 -1.6451 -0.2905 0.7983 -0.783 -2.0813 -2.7309 -2.0973 -0.1097 -1.3959 -1.6628 -1.5543 3.4971 -1.8882 -0.1296 1.5357 0.1171 -2.3171 -1.5805 -1.521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039662F100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.9142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17896880061803023707 10930396 42 18194653000882835114 11045515 52 18339080380454474100 11115154 58 18341610361801616893 11297750 10 17535778473776680571 11386260 185 18267279042432388333 11488393 25 18124322859169801651 11578080 2 17606985037508772899 11720765 8 18341607139933119077 11763715 3 18195830499998919486 12293681 160 18042403530256018482 12788726 201 17973161725509408776 13009979 54 17703796907828452643 131258 43 18129401387909793414 13149001 5 18188211004277050275 133893 2 18127712614652078201 13590594 115 18338805498870286785 14415360 78 16544413886918266425 14556957 393 18191047633229523180 14955137 171 18273206504668535359 15198563 99 18196935461508112972 15219462 58 17760969455156868833 15361156 5 17835270882077146782 15439362 3 18266734869480034581 15775530 1 17901680576228509867 1813 80 18130781244125692311 20600515 1 18265592373544682482 20775438 99 17906152294583284535 21120745 212 18128544764871756272 21927370 108 18267042590943628586 23419403 2 17973467651919987427 23559900 14 18335689590628442871 23929065 36 17977365159058521554 244849 19 18043540623343636851 24771750 20 17830742311066526212 283562 15 18045501915864302974 3388396 114 18265923344568934244 44802255 64 17109328637258600964 57527295 17 18198081350461275653 7399639 24 17916003700183247738 9981440 41 17547559844052464241 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 618.88 9.47 6.89 2.11 11.85 7.15 -1 -6.17 6.3 -13.67 0.6 0.76 -0.76 2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1329.919 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 8 21 35 30 36 26 7 13 15 31 12 4 39 24 28 16 23 9 10 34 11 32 18 22 14 17 20 5 19 27 3 37 38 6 2 33 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.34 10 -0.73 11 0.3 13 0.44 14 0.06 15 0.3 16 -0.03 17 0.57 18 0.28 19 0.06 2 -0.34 20 0.57 23 -0.15 24 0.62 27 0.01 28 -0.15 29 0.3 3 -0.34 30 -0.15 31 1.02 32 -0.29 33 0.14 4 -0.68 47 0.15 5 -0.57 52 0.37 53 0.15 54 0.4 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.66 9 -0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 10 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 19 21 22 25 26 rings 6 9 16 23 24 27 28 rings 8 8 9 11 12 13 14 15 16 rings 33 4 4 0 1 1 0 0 1 2