44144212 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 35 16 9 9 9 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 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 2 2 2 2 3 4 5 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 27 27 28 28 29 29 29 30 30 31 31 32 32 34 35 35 36 36 37 37 38 34 6 7 12 13 39 39 39 16 26 33 39 26 29 46 15 18 14 20 16 17 16 21 23 26 19 40 22 25 24 41 22 42 43 24 44 45 27 28 31 47 32 48 30 49 50 34 35 33 51 33 52 36 37 53 38 54 38 55 56 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 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 4.8179 0.0431 -7.9443 -9.646 -9.1156 -0.3194 -0.4444 2.6507 5.219 -7.7686 5.3227 -0.4582 1.7865 2.5368 0.4743 1.9371 3.9342 -1.8308 -2.2831 2.3928 0.0039 -1.3663 4.5504 3.7797 -3.7005 4.8607 -4.154 -4.6142 6.2598 5.5674 -5.521 -5.9811 -6.4346 4.898 5.6065 4.2677 4.9762 4.3067 -8.61 -2.5146 1.7984 0.6863 -1.6696 5.6329 4.2589 4.9818 -3.4826 -4.3067 6.8678 6.9576 -5.8694 -6.6815 6.1216 3.7408 5.006 3.8156 -2.2454 2.9696 -0.1764 -1.3465 0.5063 3.2156 3.7963 -0.3871 0.7291 -1.3289 0.1895 1.3358 3.0365 1.9053 0.3427 0.5791 2.0282 1.0702 -0.2161 4.2702 -0.9496 -1.226 3.257 4.3775 -0.504 0.9401 -1.7771 0.4919 -0.9027 -2.2085 -2.0544 0.2147 -1.0584 -2.9042 -2.723 -4.1144 -3.9334 -4.6291 -0.5702 1.8765 5.1493 -1.7647 -2.2382 3.3564 5.3318 0.4115 -2.5749 1.4877 -0.9492 -0.6647 -3.0458 0.9953 -2.1941 -4.6707 -4.3337 -5.5712 3.0031 0.2455 1.5782 0.8632 -0.1673 1.6274 -0.8412 -0.6597 -1.6374 -0.3896 0.6155 -0.1136 0.1731 -0.1264 -0.3896 -0.4039 -0.1677 -0.111 -0.3898 0.4281 -0.669 -0.6686 0.0858 0.3834 -0.39 -0.4684 -0.0447 -0.7351 0.4834 0.2197 -0.0444 -0.7348 -0.3896 1.2264 -1.0761 0.9373 -1.3654 -0.3586 0.4717 0.1414 0.6613 -0.8981 -0.9223 0.054 0.58 1.5467 0.2608 -1.0424 1.3932 -0.3289 0.2322 -1.0188 -1.8736 1.7084 -2.3745 -0.5841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1965400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.4949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18268714901222322326 10533779 47 18334306379547473331 10580692 12 18411418415136160169 10917259 128 16701472144119467409 11374522 72 13613943556870667546 11456790 92 18342746221916805249 117089 54 18054796083686721478 12522641 24 18408603669231803251 12655387 17 18194972838085179853 13533116 47 18408603669337168350 13617811 41 15357698569739516151 13782708 43 18040709239078379071 13785724 45 18271250396342109182 15347590 135 18059561530590460184 15400415 2 17763176243181678324 15467298 65 17984968539268258887 15927050 60 18052254287337954990 17492 89 18195243313962141438 19301679 30 18340768122376751154 21130935 74 18339924943731225963 21344244 78 18270946978487844096 21703447 108 18411129235078376120 21781055 127 16988578879570485019 22033318 11 17986415324902595153 22889206 1 17771608329588758256 255183 451 18200884959531941046 34797466 226 16515684489196014021 4073 2 18045502173329888075 4144715 1 18261114101819321881 44344687 77 18260842470765613035 70251023 43 18409167675884407624 9831232 110 18261951856016864710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 756.24 22.29 5.88 1.36 57.56 1.62 -0.83 -17.24 -3.53 -12.25 -0.55 -1.72 -0.92 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1664.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 412.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 42 5 8 14 39 13 38 23 29 31 22 33 26 21 24 35 19 11 46 16 2 43 7 10 44 36 27 15 41 20 12 4 25 34 40 9 32 6 18 30 28 37 3 45 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.11 10 -0.36 11 -0.73 12 -0.01 13 -0.01 14 0.09 15 0.09 16 0.4 17 0.09 18 -0.15 2 1.32 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.54 27 -0.15 28 -0.15 29 0.44 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.08 34 0.11 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 1.3 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 10 acceptor 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 15 18 19 21 22 rings 6 13 14 17 20 23 24 rings 6 2 12 13 14 15 16 rings 6 25 27 28 31 32 33 rings 6 30 34 35 36 37 38 rings 39 0 0 0 0 0 0 0 1 2