66525074 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 17 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 17 18 18 19 19 20 21 20 16 6 7 8 12 13 39 16 17 40 12 14 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 33 34 15 16 35 36 37 38 17 18 19 20 41 21 42 21 43 1 2 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 1 1 1 1 1 2 1 1 2 1 2 1 1 1 6 3 12 14 22 3 1 13 4 15 16 35 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 -5.244 -0.3412 3.5114 -0.2047 -2.5895 2.1994 3.7644 4.5644 5.112 5.9384 6.2496 1.1365 -1.1899 1.9672 -2.5914 -1.2677 -3.3691 -3.1504 -4.7093 -4.507 -5.2793 2.1575 3.0304 3.7376 4.5802 4.4345 5.2992 5.0843 5.9688 6.7112 6.3898 7.1876 1.3829 1.1343 -0.9688 2.146 2.5851 0.9414 -0.415 -2.9429 -2.548 -5.3019 -6.3337 -2.9695 2.7378 -0.199 -0.1897 2.1827 -0.7528 -0.3114 -0.8672 0.3076 -0.2661 -0.3142 -0.0484 0.4678 -0.5845 -0.014 1.9412 1.0373 -1.261 0.8962 -1.4311 -0.3619 -1.8286 0.2385 -1.3603 -1.9465 -0.7295 0.1706 1.3893 0.7752 -0.8097 -1.3566 0.2129 1.0166 -0.4755 0.4149 0.4464 -1.2588 -0.8407 -1.1868 3.0703 -2.0789 1.722 -0.5044 0.4802 0.1173 -0.2552 -0.2921 -0.2782 -0.5892 1.1882 -1.0327 1.5618 -0.7317 0.7597 0.2673 0.5537 -2.0907 0.3232 0.1183 -0.1588 0.5318 -0.457 0.2375 -0.2534 -0.366 1.7846 1.5119 -0.8318 -2.1096 2.633 1.3777 -1.0773 -1.2869 1.071 0.9659 0.3453 1.2779 1.6265 -2.418 -2.692 -2.3764 -0.3486 -0.6153 0.9142 -0.8334 -0.4791 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F7179200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.6884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201706385196493778 10912923 1 17676209057080386776 11089746 13 17095530599964110572 11315181 36 18041000647955515036 12107183 9 17249193714797351616 12166972 35 17458348575809499740 12236239 1 17458344130745129746 12403259 415 17775563118368423720 12596602 18 18040713684690984768 12616971 3 17240494593351424085 12730499 353 17489590065722473318 13288520 33 18408604777786760243 13402501 40 18131069342036808306 13533116 47 17385998430749249762 13740256 8 18338238271113036227 13782708 43 17917159286787912094 13911882 115 17918002654665316190 1420 363 18060139838481325750 14386348 63 18131354094120863199 14848160 23 18342457040988263766 15183329 4 13984652646786326850 15188451 53 18114172064732194506 15961568 22 18335422413503785452 16988056 13 14322360170515772308 17138139 8 17459462436802199619 17349148 13 17603592919419554082 1768 85 17058916944115908496 17844677 252 16845296016646910768 18681886 176 18334017229015544676 18927931 339 18409171021795754215 192875 21 16950289494184611292 19489759 90 18187644682626004161 200 152 16443063889438472765 20374829 77 18335419093282029307 20511986 3 17313372440248771042 21033648 29 17417513736266956952 21054139 6 17967249823454997410 21267235 1 18335425707832514523 21424621 283 17982453694699208129 21623969 137 17203612592536946670 21728266 224 18114174237700634387 21792961 116 17703518723492990270 2297311 6 18341902878569305828 2303208 19 17846226544399677198 23402539 116 18333729117491643334 23557571 272 18272095937457290244 23559900 14 18410005550825921593 3004659 81 18113621213342469244 335352 9 18408037426008702127 34797466 226 18342186574550686476 5104073 3 17987803986402759554 59682541 52 14273996862724732619 67856867 119 17968664929247872700 7495541 125 18271806847988613704 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 413.23 15.11 2.1 1.22 10.1 0.24 -0.23 -6.05 1.56 -3.88 0.16 1.73 -0.22 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 862.553 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 236.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 8 94 40 43 26 24 90 95 66 42 54 60 100 83 1 45 96 63 67 32 92 36 11 84 70 48 55 44 102 23 75 56 93 51 18 38 89 22 68 50 78 33 21 34 65 52 10 86 27 25 17 30 69 71 12 3 5 28 64 72 16 79 99 74 13 35 9 7 15 76 47 91 98 31 85 19 97 87 14 29 101 88 6 53 4 59 20 80 81 39 41 49 57 37 77 82 58 73 62 46 61 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.18 12 0.27 13 0.47 15 -0.14 16 0.57 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 3 -0.81 39 0.36 4 -0.9 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 donor 5 5 13 15 16 17 rings 6 15 17 18 19 20 21 rings 6 3 7 8 9 10 11 rings 21 2 0 2 0 0 0 0 1 3