56926894 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 75 76 77 78 9 8 8 8 8 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 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 24 25 25 25 26 26 26 28 28 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 37 38 38 39 14 16 23 21 27 13 15 46 14 17 18 21 22 60 27 30 71 11 12 13 40 12 41 42 43 44 14 45 16 47 48 19 49 20 21 50 51 52 53 54 55 56 57 58 59 25 27 61 24 29 26 31 32 62 63 28 64 65 30 66 67 33 68 69 70 34 72 35 36 34 73 74 37 75 38 76 39 77 39 78 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 13 6 10 14 45 1 1 16 3 19 15 49 2 1 17 7 21 20 50 2 1 22 8 27 25 61 2 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 75 76 77 78 -8.6158 0.5668 3.8811 -1.4075 -0.5456 2.9758 0.0082 -2.3532 -0.9206 3.0702 2.6386 3.9733 2.3928 0.9128 4.222 4.8287 -1.4352 0.4239 5.219 -2.3179 -1.7659 -2.548 4.0186 3.4728 -3.687 2.7979 -1.233 1.3946 4.6125 0.3496 3.5599 -5.0038 4.6887 4.1661 -5.4233 -5.8046 -6.6435 -7.0249 -7.4443 3.3225 1.8693 2.6262 4.8581 4.0988 2.4718 3.1073 4.9634 4.0109 5.7533 -1.6006 0.5305 1.3722 -0.3152 5.8861 5.734 4.3418 -2.2135 -3.3737 -2.0614 -2.5263 -2.7397 -3.4908 -3.7585 2.7552 3.4295 1.4069 1.0842 5.0143 0.1832 0.6631 -1.5624 3.1489 5.1528 4.225 -4.8137 -5.4875 -6.9708 -7.6483 -0.7089 -3.5818 0.8616 -0.9973 1.6917 -1.8884 -2.4249 -0.184 2.8118 -4.3351 -5.6266 -5.0329 -3.0512 -3.0482 -1.4281 -0.2129 -2.4724 -1.6948 -0.5326 -2.8553 -1.1675 1.1755 1.9087 3.1418 1.8714 3.302 1.8992 2.6925 1.8038 3.5151 4.2511 1.1822 2.9169 4.1393 0.1649 1.5606 -0.4738 0.9218 -0.0954 -4.3765 -5.6047 -6.5128 -5.5178 -4.6169 -2.9519 -2.0867 -2.2352 -1.1482 0.0881 -3.2553 -2.4118 -1.1784 -0.9387 -1.3983 0.3264 -0.7186 -2.1793 -2.856 -3.8599 -0.3572 1.132 1.9176 2.9187 4.3621 2.8261 1.6634 2.6231 0.8649 4.4771 3.7063 2.9551 5.2116 2.8264 5.0035 -0.1373 2.3502 -1.2653 1.2156 0.3272 1.3568 0.7411 1.6249 -1.0956 0.5725 -0.5794 -0.3206 0.8998 0.3072 -0.3236 -0.6671 -0.1046 0.2972 -0.0413 0.6873 -0.2704 -1.7793 2.1313 -1.4546 0.4573 0.1623 -0.132 0.2825 -0.5638 1.6284 -0.0969 1.6828 -1.3943 0.9273 -0.5737 -0.3257 -2.2331 -1.8234 -1.183 0.752 -0.9628 0.9722 0.1149 1.3611 -1.0857 0.2992 -0.273 -1.659 -1.1914 1.5627 -0.0558 -1.0791 0.1789 0.4817 -2.5981 -1.6177 -2.0509 2.1818 2.5764 2.7596 -2.3082 -1.1629 -1.8083 -1.3045 1.2415 -1.644 -0.2414 1.9089 2.3897 1.3032 2.7335 -1.7614 1.4224 -0.1035 1.6738 -0.2722 -3.2111 -2.4783 -2.0302 1.428 -1.6305 1.8115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A2AE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.9722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18341893034615806600 11014199 57 17691970363075533858 11445158 3 18268982090853094071 11763715 3 17688893942004315519 12166972 35 18118693114563768943 12522641 126 18411131442548875335 1361 2 18408604789997033121 14040222 275 18054812592839257270 14114211 68 18263099819508083356 15264996 154 18338807693477236614 15297060 5 18270400620009275064 15400415 2 18123184868545489817 15890870 6 18409452518489719268 15927050 60 18269836587808581975 19319366 153 18341610451732296668 20764821 26 18268130128239330960 21814621 53 14979969090164985393 27425 322 16661209303008923344 3298306 158 18341047505699386893 4173938 77 18268990895135565567 4573279 73 18269824467236942607 5265222 85 17976549621768056421 53794403 172 18334581260884006412 6036956 94 17180534096562198140 9831232 110 18336263436444499405 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 751.93 15.92 7.32 1.64 32.61 5.6 -0.12 -4.36 -0.37 -13.1 -0.94 -1.53 -0.9 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1568.042 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 6 15 19 26 29 27 7 36 33 32 8 37 4 35 13 16 23 11 31 20 30 9 25 10 5 12 24 21 22 3 2 28 38 18 34 17 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 17 0.36 18 0.3 2 -0.57 21 0.57 22 0.36 23 0.08 24 -0.14 25 0.14 26 0.14 27 0.57 29 -0.15 3 -0.36 30 0.3 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 46 0.36 5 -0.57 6 -0.9 60 0.37 68 0.15 7 -0.66 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 23 24 29 31 33 34 rings 6 32 35 36 37 38 39 rings 39 4 4 0 0 0 0 0 1 18