69689481 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 62 63 64 65 66 67 68 69 70 71 72 73 74 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 25 25 25 27 27 27 28 28 29 30 31 31 31 32 32 33 33 34 36 36 36 37 37 37 17 24 31 34 36 35 37 13 14 17 15 20 48 26 28 26 29 29 67 68 11 12 15 16 13 38 39 14 40 41 42 43 44 45 46 47 18 19 21 22 49 23 50 26 51 52 25 53 54 24 55 24 56 27 57 58 59 60 61 30 32 30 33 62 63 64 34 65 35 66 35 69 70 71 72 73 74 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 -7.0975 1.4479 5.4273 6.3918 -4.9952 -0.6505 2.148 2.0066 3.488 -2.2586 -3.2669 -3.1286 -4.2926 -4.13 -1.4295 -1.2537 -6.3863 -0.7351 -0.8643 0.4635 -7.0335 0.1731 0.0439 0.5625 -8.5419 1.6176 -9.2471 3.1795 3.041 3.6768 1.9377 3.7903 4.7559 4.8638 5.3473 4.8715 6.0773 -3.8238 -2.7831 -2.533 -3.7055 -5.0033 -3.8092 -3.6231 -4.7082 -0.7828 -2.0826 -1.2529 -0.9839 -1.2307 0.8294 0.1462 -6.792 -6.6398 0.5424 0.3468 -8.9416 -8.8005 -8.9081 -10.329 -9.0508 2.5124 1.1323 2.6287 3.3768 5.1601 3.8023 3.0034 5.4392 4.9962 3.83 7.0137 5.5422 5.4761 0.3259 3.419 1.9653 0.8278 0.2292 -2.2729 -1.4693 -3.2167 -3.2641 -0.9016 -0.9321 -0.9129 0.2032 0.243 -2.2052 0.2691 0.3396 0.7765 0.8203 -3.2032 0.4798 1.8347 1.8786 2.3858 0.5885 -2.5893 0.796 -0.9161 -2.6368 -1.4804 3.889 0.242 -0.8932 0.832 0.2639 2.4825 1.802 -1.8801 -0.9202 -0.9331 -1.8495 0.0904 1.1784 1.2138 0.1706 -2.2364 -3.0853 -2.5823 0.3665 0.4547 -3.4566 -4.1474 -0.4 1.3764 2.1758 2.3021 -0.3178 1.4268 1.7185 0.8671 -0.0394 3.1159 4.2978 4.7117 0.6481 -1.3205 -2.6799 -4.117 3.3836 1.7837 2.7929 2.1674 2.6473 1.3544 1.1555 0.4378 0.8827 -1.4618 0.1686 1.5918 1.2387 -0.4146 -2.2417 0.3185 1.5067 -0.9744 1.4516 -1.0162 0.3673 0.3505 0.1473 -0.8409 1.5712 1.4539 -1.2074 -0.8116 1.6007 0.4093 -1.0663 0.707 -2.3993 0.5771 -1.0519 -0.609 -0.8174 1.0518 -1.2923 0.378 -0.7954 2.09 -2.4557 1.4704 2.4881 -1.8918 -0.9973 2.2769 1.5766 -1.0358 -1.9389 -0.5201 0.3011 2.3541 -1.8124 2.5235 2.4563 0.9942 -1.8136 -1.6987 -1.7727 2.5544 -0.5946 -0.4071 -2.8813 -2.25 -3.0788 -1.339 -1.4368 -0.6065 1.9707 -2.206 -3.0061 -2.4968 2.3447 2.9242 1.9565 -2.8858 -2.0113 -3.2535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427608900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 137.3482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.227 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 90 18186518834401889060 11112241 14 17558539455740879456 11115154 58 17917992742534983513 12838862 33 18410004464557768448 13402501 40 18409737283332276746 1361 2 18202282511139381638 13617811 41 18186799180060807069 13726171 33 17680447812061311684 14114211 68 17968674747901936830 14117953 113 18408042914476097396 14725015 67 18265043653430017666 14747281 78 17385445431449770709 14840074 17 18272939306088867391 15183329 4 18408042914381456981 15324884 4 17983312705496026234 15328829 1 17703781557810561109 15439362 3 18118686762513496692 16090146 7 17203338836096982463 16728300 4 12030688465972569716 17492 54 18261970630168033264 18365409 1 17488447745786764167 19315092 285 15122406319889886620 20554085 129 16805598149863836323 20715895 44 17749394762500921790 20737093 15 18129922535284074935 22121540 332 17532630387992905765 23522609 53 16702040655749919571 23559900 14 18341897449556908560 24771750 20 17901124214776169213 3633792 109 18342735213784165521 394071 54 18413392038033485665 4066623 53 18265618680768067862 437795 51 18409452492371891975 465052 167 12895061925740250971 70251023 43 18055354630596848998 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 713.06 18.69 3.74 2.06 36.25 0.29 -0.4 -7.53 -10.66 -5.47 0.02 -0.47 -0.2 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1518.126 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 9 8 57 20 26 15 51 44 54 68 3 30 74 53 66 10 11 45 76 43 27 41 12 63 56 55 67 46 38 36 40 42 35 39 50 19 17 2 52 77 69 29 16 33 62 31 47 65 23 61 60 28 22 21 71 37 14 25 59 64 24 32 58 34 48 5 49 72 75 4 13 73 18 6 70 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.57 10 0.14 13 0.3 14 0.3 15 0.27 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.36 20 0.41 21 0.06 22 -0.15 23 -0.15 24 0.08 26 0.48 28 0.31 29 0.41 3 -0.36 31 0.28 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.28 37 0.28 4 -0.36 48 0.36 49 0.15 5 -0.66 50 0.15 55 0.15 56 0.15 6 -0.9 65 0.15 66 0.15 67 0.4 68 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 9 donor 3 7 8 26 cation 3 8 9 29 cation 6 16 18 19 22 23 24 rings 6 28 30 32 33 34 35 rings 6 5 10 11 12 13 14 rings 6 7 8 26 28 29 30 rings 37 0 0 0 0 0 0 0 1 13