53301936 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 35 16 16 8 8 8 8 7 7 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 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 23 24 24 25 26 26 27 25 13 18 20 10 14 19 39 19 21 18 20 38 20 21 40 11 15 16 12 28 29 13 17 14 30 31 32 33 34 35 36 37 18 19 22 23 24 25 41 26 42 27 27 43 44 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 44 7.5443 -2.1007 0.6312 -5.9896 -2.5864 -0.5951 2.4062 0.0915 2.3674 -5.9464 -4.7152 -3.4977 -3.6085 -4.8934 -5.9611 -7.2267 -2.1386 -1.2732 -1.6832 1.0008 2.9853 4.4701 5.183 5.1519 6.5779 6.5467 7.2597 -4.898 -4.561 -5.0135 -4.953 -6.0682 -5.0446 -6.7896 -7.2881 -7.2769 -8.1165 0.5278 -2.2588 2.9685 4.655 4.6428 7.0782 8.3462 -2.1362 1.8519 3.2356 1.0076 -2.3445 -2.3288 -1.003 0.5716 1.2928 -0.4291 -0.9956 -0.1746 1.0949 1.7382 -0.8426 -0.9554 -0.5273 0.4854 -1.7783 1.6376 0.0534 0.0723 -0.8739 1.0373 -0.8552 1.056 0.1096 -0.9537 -2.0452 1.7695 2.7637 -1.9272 -0.5494 -0.3569 -0.6314 -2.0489 -0.5535 -0.3431 -3.1946 2.0989 -1.6247 1.7684 1.8014 0.137 1.6803 0.6235 -0.6613 0.224 -1.7612 -0.6651 0.1903 -0.0587 -0.2782 0.369 -0.3844 -0.1124 0.4123 0.8023 1.8493 -0.294 -0.3541 0.002 -0.9064 -0.3056 -0.0442 -0.0494 0.687 -0.7909 0.6818 -0.7959 -0.0598 -1.4664 -0.1093 1.8901 0.4238 1.9579 2.371 2.3774 -1.3394 -0.266 0.2044 -0.1448 -2.1251 -0.4178 1.2704 -1.4113 -1.3804 -0.0762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52B000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.5306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.122 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18131066052671790224 10299344 5 18407761430814194426 10939801 23 18340487867978069028 11315181 36 18409452497094257345 11524674 6 16917348142927532375 11578080 2 12030693993737365331 11646440 116 17632304483608925049 12166972 35 18341897428108972033 12236239 1 18334014986394061920 12516196 113 18409167718865917072 12616971 3 18260824896096774174 12838862 33 18270665515852962565 13383668 362 17841419633880929801 13533116 47 17967249768432104232 13668630 136 17022623070146925530 13685833 64 18260551134295907560 13782708 43 15647349575017255784 14068700 675 18202001057616824281 14251764 18 18410576197075452356 14866123 147 18270678787761453959 15021287 119 18334298695160091549 15183329 4 18343304777369530830 15537594 2 18408037425180936002 15849732 13 18409168822397874693 16110190 28 18411983580791786860 18681886 176 18342734152758211033 21033648 29 16415467286486483570 21267235 1 18410580599401333853 21365058 113 16225772929748128532 21781055 127 17058120815992954921 21792934 111 18337659854808835112 23522609 53 18191335756410509980 23559900 14 17845083137752767288 23622692 88 18271809050937623477 3004659 81 18410581678387464036 3178227 256 18336561490147745803 335352 9 18342455976569402981 3383291 50 18341614841057426467 34797466 226 17131840902083149772 350125 39 18413390943080900201 397830 11 16271347751666308474 4073 2 18117842325325404712 4098825 35 16660914479172993468 437815 12 15357699699462906743 5080951 261 16773212064526465621 5104073 3 17987518289161668242 54039377 194 18188208698844937338 559249 180 18410290294467682825 59755656 520 17822007640065831803 6138700 20 18408886226729832153 7226269 152 17489874830042661785 999808 66 17749119915228279715 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 535.85 21.48 2.54 1.18 16.12 0.72 0.14 -8.07 5.57 0.6 -0.22 -0.26 -0.57 -2.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1112.089 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 38 64 60 12 11 67 68 62 40 13 52 63 36 61 23 43 4 30 59 48 15 8 66 42 9 16 51 6 26 41 32 10 58 53 55 54 3 72 21 7 22 28 27 56 46 5 57 49 31 70 25 47 17 20 39 2 18 44 29 19 65 34 14 69 24 50 45 33 35 71 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.11 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.08 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 3 -0.38 38 0.37 39 0.5 4 -0.56 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.49 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 5 6 19 anion 5 2 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 4 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 11