70559558 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 17 9 9 9 8 8 8 8 8 8 8 7 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 8 -1 10 -1 12 1 1 2 3 4 5 5 6 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 20 20 21 23 23 23 24 24 24 25 25 27 28 28 29 29 29 30 31 27 32 32 32 15 22 18 25 22 12 12 26 26 16 14 16 17 15 33 34 35 36 19 18 37 21 21 26 22 23 24 38 39 40 41 42 43 44 45 27 28 30 31 46 30 31 32 47 48 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 2.3529 5.7223 6.6535 5.7266 -1.185 0.6143 -2.3127 -4.9722 -4.0738 -3.771 -4.6948 -4.0221 -1.8048 -1.9071 -2.2321 -2.8379 -0.6447 -0.518 -2.7112 -0.1798 -1.5511 -1.3573 -0.4638 0.1114 1.8297 -3.7851 2.7253 2.1512 4.2633 3.9421 3.368 5.5641 -2.6373 -0.9397 -2.316 -3.1802 0.1549 0.7069 -1.446 -1.3473 -0.6572 0.3859 -0.7283 0.9996 0.29 1.47 4.6445 3.6 1.4087 -2.0651 -0.9459 0.109 2.6677 -0.9908 4.6711 -0.3595 -1.8968 -4.0545 -2.4731 -1.1153 -0.2071 0.7227 2.1541 -1.0851 -0.1755 -1.0217 -1.931 4.3476 -1.8995 3.9499 3.9722 5.8403 -0.9646 -2.8715 0.0909 -2.02 -0.9642 0.0912 -2.0198 -0.9643 0.3783 0.708 2.7788 2.1874 0.5124 3.8055 -2.5569 4.497 2.898 4.2224 6.4461 6.1156 6.1102 -2.8557 0.9116 -2.8523 -2.3516 1.7536 0.1386 1.7915 0.7787 -1.7936 0.5951 0.9946 2.2785 -0.4643 -1.7847 1.3014 0.8366 2.0212 1.6084 0.5089 0.0629 -1.0386 -0.5928 -0.5334 -1.3665 0.3394 -1.983 -0.4023 -1.1305 -0.968 -1.3025 -0.2771 0.233 -0.6207 0.4048 0.9624 2.7598 2.5417 2.5052 1.0582 0.3244 -0.1812 -2.2264 -2.3633 -2.0764 -2.6263 -0.7606 -0.9805 0.6443 -0.1397 -0.7504 1.0633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434A74600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 86.0158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18190461562924146217 10930396 42 18197471030917876123 11595378 159 18411989057344399188 12104220 1 18408879668763755354 12156800 1 17246345064347553301 12788726 201 18263384549843130972 13004483 165 18336837424348028057 133893 2 17909555296160815715 13692114 37 17760932844687715941 13965767 371 17695096321503291528 14114207 22 17834658771326785244 14178342 30 18117847603413021198 15297060 5 16410748169220023733 17349148 13 18187651335989989666 17899979 19 18120361318896412764 17974551 9 16524154839124296738 17980427 23 17988648561936120343 21033648 29 17487925344719492499 21304303 282 18051673466098903085 2132832 1 18259990383450333060 21344244 78 18336272326636223568 23366157 5 17833838548784369709 23559900 14 17980463883532035095 238918 7 16602099158504423196 3117164 225 17614274473663962010 376196 1 17184191643672280137 4058900 60 17255974883926677621 445580 44 18411704265951459297 469060 322 18343588472760450667 46939830 39 16339433918257962373 4938544 92 18194390097249376250 9981440 41 17689715264215788937 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 592.53 10.59 6.31 2.04 13.18 11.75 -0.01 -10.61 4.7 -5.6 -1.42 -0.18 0 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1253.847 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 119 43 76 98 150 125 17 124 141 149 99 3 101 110 152 107 104 122 69 25 61 140 148 53 146 136 137 93 138 68 130 143 105 67 100 46 48 132 78 144 151 44 31 90 106 49 91 127 64 42 82 92 38 81 20 135 133 70 145 8 109 85 2 113 63 121 84 120 80 118 126 18 34 116 19 86 134 103 115 96 88 47 114 117 11 30 102 89 37 97 33 75 83 57 23 79 15 66 52 9 73 131 4 50 129 71 147 27 40 123 22 59 12 72 54 32 26 128 62 39 29 108 45 21 111 35 7 139 55 74 28 16 94 65 6 56 51 24 36 14 112 5 41 58 60 87 10 13 142 95 77 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.18 10 -0.9 11 -0.9 12 0.91 13 -0.14 14 0.14 15 0.28 16 0.13 17 -0.15 18 0.08 19 -0.18 2 -0.34 20 0.06 21 -0.15 22 0.66 25 0.08 26 0.98 27 0.18 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 1.16 37 0.15 39 0.15 4 -0.34 46 0.15 47 0.15 48 0.15 5 -0.43 6 -0.17 7 -0.57 8 -0.52 9 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 acceptor 1 11 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 3 10 11 26 anion 3 20 23 24 hydrophobe 6 13 16 17 18 19 21 rings 6 25 27 28 29 30 31 rings 32 0 0 0 0 0 0 0 1 1