53301934 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 16 16 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 6 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 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 21 22 22 23 23 24 24 25 26 26 27 28 28 28 13 18 20 10 14 19 40 19 21 25 28 18 20 39 20 21 41 11 15 16 12 29 30 13 17 14 31 32 34 37 38 33 35 36 18 19 22 23 24 25 42 26 43 27 27 44 45 46 47 48 1 1 2 1 1 1 1 2 2 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 2 1 1 2 1 1 1 2 1 2 1 1 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 -2.2124 0.7121 -6.1273 -2.9191 -1.0108 2.0357 7.1978 -0.1054 2.236 -6.2241 -5.0026 -3.7361 -3.7656 -5.0096 -6.3734 -7.5006 -2.4017 -1.4732 -2.0263 0.9111 2.7224 4.1998 5.0146 4.7732 6.4025 6.1611 6.9758 6.546 -5.1094 -4.9626 -5.1975 -4.9511 -7.4636 -6.5853 -7.6515 -8.3811 -5.4702 -7.1872 0.251 -2.6467 2.913 4.5506 4.1561 6.6076 8.0563 7.3301 5.9423 5.9699 1.7786 2.9469 1.3151 -2.2665 -2.4754 -1.4663 1.1297 0.325 0.8384 -0.1237 -0.7751 -0.0813 1.1735 1.9193 -0.5865 -0.5045 -0.5502 0.3641 -1.8177 1.3097 -0.4607 -0.5801 0.3421 -1.6147 0.2299 -1.7271 -0.8047 2.1622 -0.6778 -1.8436 1.9228 2.9587 -0.1391 -1.6597 -1.5888 -0.0394 -0.3987 -0.0449 -0.6227 -3.1299 1.5922 1.1037 -2.3406 -2.5319 -0.8971 2.7936 2.8051 1.7557 0.7383 -0.3159 0.0634 -1.8443 -0.627 0.4673 -0.8137 0.1408 0.0932 0.151 -0.5474 -0.1665 0.4026 0.7385 1.6091 -0.6114 -0.3378 0.1131 -0.9123 -0.0046 0.3134 0.4011 -0.2559 1.1407 -0.1732 1.2231 0.5664 -1.552 -1.636 -0.3071 1.8171 0.4 -1.6443 1.6657 -0.6321 -0.153 2.1984 2.1045 0.044 -2.2222 0.0321 -0.8689 1.6637 1.7997 0.6347 -1.9828 -0.9023 -2.3903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032D52AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.3673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.124 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17984694782325503177 10299344 5 18410293609691643018 10595046 47 18334576798682368416 10906281 52 18339938051332804498 10939801 23 18412263973938171572 11315181 36 18187367632526061065 11524674 6 16558744620383265759 11578080 2 12030969979861994251 12236239 1 18334576819597827680 12516196 113 18410009927497855552 12596602 18 17967817128151160025 12616971 3 18187076240311647162 12838862 33 18270379634318784553 13533116 47 17023180463019288674 13782708 43 15285937878068717280 14068700 675 18131064952649219737 14251764 18 18411418410092145605 14840074 17 18187366528165435364 14849402 71 18335147543437572425 14866123 147 18271519905756704559 15021287 119 18334015004085725157 15183329 4 18272089404769445117 15276724 80 18114180813660010084 15419008 47 14707206626359990110 15461852 350 17346871248829525549 15537594 2 18409162221165178066 15685185 35 17534642687968153868 15849732 13 18408041810215691709 16110190 28 18410012121840599484 18681886 176 18343292687559033713 19319366 153 17967245391349499930 20157964 124 17749109998597100872 20511986 3 18334847312881394884 21267235 1 18411703179382703465 21781055 127 16987464000027146713 23522609 53 18267047019050259496 23559900 14 17774428503329645576 23622692 88 18273494589441321125 3004659 81 18343584057945325560 3178227 256 18336839649494178011 335352 9 18343860035938624773 3383291 50 18342174484128726971 34797466 226 16845574245092705544 350125 39 18412824677370482993 397830 11 16055733516916625762 4017518 198 17346883351219191686 4073 2 17676494998754572674 4098825 35 17603299332561599413 4325135 7 18407761439715547484 5104073 3 17987516077807463827 5265222 85 17988081218041062414 54039377 194 18263642871574925834 559249 180 18411976932577934537 6328613 192 18411984693336360260 7226269 152 17418094300192319977 999808 66 17895204311571023459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.62 21.54 2.48 1.16 9.93 0.64 -0.1 -1.03 0.68 0.96 -0.4 -0.07 -0.29 -2.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 19 50 29 15 38 45 43 34 21 52 47 39 5 7 27 46 9 2 20 11 22 49 41 16 40 51 37 30 31 12 17 8 18 35 28 25 3 6 42 32 13 14 24 23 44 33 53 48 4 10 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.08 10 0.28 11 0.18 12 -0.18 13 -0.14 14 0.46 17 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.56 39 0.37 4 -0.65 40 0.5 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 10 15 16 hydrophobe 3 4 5 19 anion 5 1 12 13 17 18 rings 6 22 23 24 25 26 27 rings 6 3 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 11