56636147 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 17 16 8 8 8 8 8 8 7 7 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 28 28 28 11 12 15 18 40 18 19 22 28 22 11 13 15 14 19 38 14 29 13 16 17 18 30 15 31 32 33 34 35 36 37 20 21 22 39 23 24 25 41 26 42 27 43 27 44 45 46 47 1 1 1 2 1 1 2 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 11 2 9 14 29 1 1 13 9 18 12 30 2 1 14 10 11 15 31 1 1 20 19 21 22 39 3 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 6.8611 -1.7837 -2.6266 -5.9702 -5.9296 1.0882 4.4752 3.4682 -3.2052 -0.0495 -2.1979 -3.5138 -3.9019 -1.3031 -2.4607 -4.3847 -3.4845 -5.3596 1.0611 2.2647 2.6343 3.4425 2.0598 3.5482 2.3994 3.8879 3.3135 5.6669 -2.5389 -3.5577 -1.149 -5.4083 -4.4453 -3.9988 -2.8253 -4.4861 -3.1408 0.029 1.9857 -6.9285 1.3445 3.9989 1.9513 4.5969 3.5772 5.463 6.0865 -1.4937 1.1799 -2.7782 -0.0359 -0.7712 -0.6036 -1.1936 -2.2817 -0.9611 -1.3079 -0.4963 1.4143 0.0128 -1.6466 -2.0002 1.9308 2.44 -0.314 -0.8057 -0.5455 0.9268 -1.4609 1.8259 1.3795 3.1779 2.7314 3.6306 -1.9536 -0.5562 -0.1401 -2.4275 2.1269 1.217 2.8758 2.1257 2.5767 3.4203 -1.4433 -0.7919 -0.2436 1.486 0.703 3.8781 3.0847 4.6833 -3.0232 -1.7322 -1.7127 0.6186 -1.1232 -1.6557 0.5015 1.9687 -0.6992 1.0637 0.2673 0.0753 1.2253 -0.0306 -0.5486 0.7436 -0.2114 1.1228 -1.1652 -0.478 0.7558 -0.1501 -0.0926 0.1555 -0.991 0.8588 -0.9383 0.9117 0.0132 -0.4853 2.2628 -1.5808 1.4988 0.7833 1.9519 1.5237 -1.9828 -1.5884 -0.8151 -0.9297 -1.1843 -1.6296 -1.7352 1.5796 -1.6371 1.6547 0.0552 -0.5915 0.5004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036032F300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.8376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 64.687 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15086880811555636811 10366900 7 17095527266484095241 12107698 1 18412824659910571455 12160290 23 16010729475083754402 12166972 35 18131633365889984720 12788726 201 17901107413618110730 13533116 47 18341612663376761557 13583140 156 18114191808638897427 13590594 115 18263656069545059840 14068700 675 17988361456399442992 14347329 18 16299219099566080444 15183329 4 18335143038438495406 1601671 61 18338801092344298942 16994733 274 15430334559287155150 17349148 13 17846498097569280603 17492 89 18339363101251944238 17980427 23 17488759874039517488 18681886 176 18272929410721964362 20715895 44 18187910808017846733 21033648 144 18335133224200405845 21033648 29 17022893537322929557 21133410 127 17824256222865344797 221357 26 18335138669918315012 22149856 69 18265350550671614171 22224240 67 9078820850260521070 22749437 52 18335137656364581449 23227448 37 18189892196721665639 23559900 14 18413105095558171362 3004659 81 18343862203868642843 340366 18 18272370892995568150 46194498 28 18341899597240886774 474 4 17968937625073851832 508706 21 17894907404318330133 57527585 103 16880204570304658315 59755656 215 18335136535884350628 6328613 192 18260841392955473188 9709674 26 18263647427664139194 9981440 41 17830169465534478016 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 536.77 13.94 3.63 1.37 0.4 2.29 -0.04 -3.24 -4.72 3.41 -0.4 0.14 -0.02 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1115.44 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.7 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 82 75 6 71 76 14 68 57 43 9 8 18 55 46 44 10 83 42 78 86 62 38 85 65 59 31 22 73 81 61 3 64 54 41 79 19 53 70 49 20 84 11 25 40 66 23 77 69 37 2 45 32 56 34 72 35 24 80 13 17 4 5 7 26 28 15 12 48 51 29 63 50 27 21 36 74 47 39 67 33 16 30 52 60 58 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.29 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.45 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 3 -0.57 38 0.37 4 -0.65 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.43 8 -0.57 9 -0.59 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 12 1 10 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 4 5 18 anion 4 9 11 14 15 rings 6 21 23 24 25 26 27 rings 7 2 9 11 12 13 14 15 rings 28 4 3 1 0 0 0 0 1 4