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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -4.1924 1.6827 6.9279 0.8781 -0.8445 -4.9888 -3.2102 -1.5005 -1.2432 0.2729 -2.7857 0.7341 -0.616 -1.989 -2.6039 0.6287 1.8582 -1.7058 -3.6617 -2.1468 -2.5134 3.2117 0.8133 0.7708 -1.5101 -2.829 -3.1957 1.1403 1.0978 3.8704 3.8085 -3.3535 1.2825 5.1258 5.064 5.7227 -1.6479 0.6935 -3.3112 0.8497 -3.5915 -2.2138 1.7953 1.7589 -2.1488 -0.7186 -1.7346 -2.4044 0.7074 0.6267 -0.8728 -2.4684 -1.032 -2.9401 -3.5993 1.2802 1.2042 3.4146 3.3114 -5.513 5.6386 5.5293 -3.6588 -6.0016 0.3815 0.1706 3.3603 2.1053 2.7037 1.4177 -0.0029 -0.2646 1.9641 1.5574 2.2008 -0.9258 3.2082 -1.7084 2.319 2.9454 2.2932 -0.5633 -2.1332 1.8017 -2.6139 -2.1303 4.2049 -1.4077 -2.9777 -3.9413 -3.4577 2.3532 0.7705 -2.6149 -4.363 1.8738 0.2911 0.8427 -0.1806 0.3425 1.196 1.6819 3.534 4.0563 3.3918 2.2526 2.1627 2.5899 0.3562 -2.4267 -2.3097 -1.4349 3.9941 4.5842 4.9931 -1.1148 -3.915 -4.636 -3.7726 3.1555 0.3348 2.3319 2.3025 -0.5111 3.1273 -1.9413 1.5133 0.4717 0.7206 0.2108 1.4714 -0.3702 -0.6627 -0.7439 -0.7926 0.7044 0.3674 0.2951 -1.6697 -1.0459 0.0052 -2.8818 0.4073 1.6327 -0.1668 0.4075 -0.001 -2.3677 -3.7114 2.5085 0.7089 -0.2781 -2.6449 1.5066 -0.3177 2.0465 -1.6 1.8801 0.0557 1.1546 -1.6697 -1.5569 -1.3741 1.7892 -2.0234 -1.0965 0.2301 -1.0858 -3.5082 -2.5676 2.0341 -1.2073 1.0367 -3.1903 -4.5758 -4.0803 -3.1211 3.5494 0.3348 0.5461 -3.6798 2.0808 -1.1799 1.0084 2.736 -0.5095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440077000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.2495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17608902341180734178 1100329 8 16830666743877971416 11115154 58 15835618036314274359 11578080 2 18124908709798524843 11763715 3 16878237462150599580 12160290 23 17905568376203254929 12422481 6 18269013022943490507 12597179 24 18337668624999567497 12608794 3 17842556528767062179 131258 38 16162998787810839050 13140716 1 18343864394650168888 13149001 5 17905618700461415871 14856354 85 17603860131469563488 15219462 58 17842587083238544417 15439362 3 17908977713185836280 15775530 1 18265072253047665479 15815584 197 18199767928036212655 15876981 60 17095243644345724412 16728300 4 18189036707803604562 20771845 38 18201430398788080554 20775438 99 18340476774162147807 21033648 144 18264193747873754276 21033648 29 17988346174790357416 22223350 30 17904804044598297195 238918 7 18272099326365795642 376196 1 17905008544575633508 4015057 19 17766559045412648262 5080951 261 18047716512861460720 513202 73 18261385702529342250 563151 74 17702966759274615499 57527358 35 16154830343706899039 57527452 28 17701246182528281615 6669772 16 18191579758060163611 9981440 41 18199732696419229960 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 708.87 9.19 7.21 3.02 12.43 5.95 1.24 -2.36 -8.84 -3.4 5.66 -1.48 0.2 5.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1510.623 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 395 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 9 2 8 4 14 5 11 7 6 13 3 12 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.18 10 0.42 11 0.36 12 0.34 13 0.57 14 -0.14 16 -0.14 17 0.14 19 0.66 2 -0.18 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.18 33 0.18 34 -0.15 35 -0.15 36 0.19 4 -0.56 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.5 61 0.15 62 0.15 7 -0.57 8 -0.66 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 25 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 19 anion 6 14 20 21 26 27 32 rings 6 16 23 24 28 29 33 rings 6 22 30 31 34 35 36 rings 6 4 8 9 10 12 13 rings 36 4 4 0 0 0 0 0 1 2