54664623 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 8 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 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 19 19 20 20 20 21 21 21 22 23 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 34 35 35 35 15 55 16 18 22 32 35 10 12 16 13 14 22 18 27 28 10 11 13 36 14 37 12 15 38 18 39 40 41 19 42 43 17 20 21 44 26 45 23 46 47 24 48 49 25 24 50 51 52 53 26 29 54 56 57 58 59 60 61 30 31 32 62 33 63 34 34 64 65 66 67 68 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 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 10 13 11 36 2 1 10 6 14 9 37 2 1 11 9 12 15 38 1 1 12 6 11 18 39 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 -3.7547 -2.3807 -1.2506 2.6511 6.4784 -2.3349 0.6722 -2.6442 -1.5036 -1.472 -2.739 -2.9204 -0.1795 -0.0269 -3.9693 -2.7202 -3.6143 -2.1936 0.6085 -5.0852 -3.4106 2.0307 -5.7159 -4.5593 2.736 2.021 -1.7554 -4.0393 4.1721 4.6509 5.0531 6.0108 6.4129 6.8918 7.8799 -1.5462 -1.8461 -2.5711 -3.9734 -0.2646 0.2942 -4.1544 -4.8596 -3.3992 0.0995 -5.5982 -5.1922 -2.4362 -3.509 -6.5289 -6.124 -4.7699 -4.3338 2.4749 -4.549 -1.8138 -0.7238 -2.0696 -4.3376 -4.71 -4.129 3.9729 4.7008 7.0983 7.959 8.0761 8.1938 8.4629 -3.3862 2.4836 -0.3007 -2.0115 0.0209 0.2519 -0.9892 -2.0709 -1.7372 -0.1955 -2.0877 -0.8781 -2.1662 0.1307 -2.2689 1.5813 1.8955 -1.0505 1.2935 1.7822 3.339 -1.0073 3.1314 4.1113 0.318 1.3814 -2.7804 -2.5025 0.4573 0.1697 0.8768 0.3015 1.0089 0.7209 0.1771 -2.1477 0.2053 -3.0291 -0.6697 -2.4829 -2.9835 -1.3878 -2.4616 1.2453 2.1835 0.981 1.568 3.7685 3.3856 3.3865 3.1151 5.0461 4.3503 2.3603 -3.4855 -3.8522 -2.4435 -2.5828 -2.6907 -1.7461 -3.4277 -0.1533 1.1003 1.3344 0.8442 -0.0881 1.2184 -0.5126 -2.4623 -1.1478 1.7681 -0.3576 2.2385 -0.5169 -0.9855 2.3399 -1.5692 -1.6143 -0.7253 0.2011 -0.9292 -1.3777 -1.6189 -0.3798 0.7807 1.5016 -1.5604 0.3644 1.2435 -0.7028 0.6923 0.6109 -0.8658 -1.2789 3.2513 2.3652 -0.5683 0.7099 -1.5651 0.9914 -1.2836 -0.0055 2.4564 -2.5853 -2.5625 -0.189 0.3888 0.115 -1.4843 -2.2425 -1.0112 1.6309 -1.9082 0.9074 -0.7059 0.9904 2.3359 0.0065 1.71 1.1382 -0.4347 -1.405 -3.0142 3.0418 3.1175 4.2799 3.4012 1.9558 1.7894 1.4969 -2.5693 -2.0608 0.144 3.5004 2.3268 1.8365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421DAF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.4721 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17967253070444569987 11036077 4 17821730533107076441 11443803 9 18341039724025560001 11479125 193 17339585699520573161 11552529 35 17606413304500634882 11578080 2 17988639645083028915 12107183 9 18124873457103065566 12422481 6 18042682811290255852 12633257 1 17531258252725457420 12655364 131 17897147057648050019 12788726 201 18340480154053437663 13103583 49 17748831821591011472 13560911 23 18334850676041533936 13911987 19 14979945965660176477 13941219 33 16298392344437644368 14020679 6 18187374211371973712 14068700 675 18196080264984053663 14856354 85 17749967638614368230 14950920 106 17895481435450658448 15324884 4 17838660745038983519 15336146 87 17845087562175905572 15513586 35 17970923377681917036 15799311 1 17022906731784397890 16067690 210 18269537395823186088 16114785 44 18342182155161597203 16993427 108 17753338861472226971 16994733 274 17559401245709625137 21033648 29 18202568367399355024 23522609 53 18187380843840878132 23569914 2 16555044712638887144 3383291 50 18273212015243009549 376196 1 17836096567943139557 4112364 45 17683244656220810849 469060 322 18129949008244193806 484985 159 17530968033538282419 5104073 3 18336823105317330050 57527293 21 17168154442379638414 6086070 43 17489582338896647594 7288768 16 18264217907027948809 9981440 41 18271534096069316987 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 675.99 15.8 3.86 2.61 31.06 1.08 1.46 8.02 7.31 -9.31 0.82 0.1 -1.98 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1469.423 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 25 20 8 14 15 24 19 4 16 3 5 10 21 18 17 12 23 7 13 22 9 2 11 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.44 12 0.36 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.06 18 0.57 19 -0.15 2 -0.57 22 0.62 25 -0.01 26 -0.15 27 0.3 28 0.3 29 0.03 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.57 45 0.15 5 -0.36 54 0.15 55 0.4 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.47 8 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 17 20 21 23 24 rings 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 29 30 31 32 33 34 rings 6 7 14 19 22 25 26 rings 35 4 4 0 0 0 0 0 1 1