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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6.5268 -6.8421 2.9858 -2.935 3.0429 -2.1853 2.767 3.945 2.4501 -1.6788 4.0516 0.1166 -3.5905 1.4538 1.4739 -1.4486 -0.3966 -4.1708 -0.8606 4.706 4.9212 -4.4225 0.4872 1.2664 -5.5431 -1.294 5.5748 5.6797 -0.1694 -5.8071 -6.3628 -0.9148 -0.7071 0.0721 -2.1918 2.7493 3.5796 1.8991 -0.4469 -1.908 0.3306 -1.4977 -1.3735 4.6385 5.0084 -4.0202 0.635 2.0203 -5.9777 -2.2652 -0.7712 -0.7152 6.3581 0.5079 -0.9214 0.3854 -7.4397 -1.4682 -0.0772 -2.1041 -2.4486 -3.0251 2.8953 3.0012 -0.9754 -1.8957 -0.8534 0.6595 -1.1177 0.1022 -1.5115 -0.6386 0.1827 -2.3983 0.6803 -2.5755 -0.5066 1.8985 -1.0334 -0.599 -3.5419 0.9368 1.0987 1.795 -1.3157 0.8678 -0.7784 2.229 1.8521 1.9307 -4.8956 1.6244 0.3476 0.624 -0.7503 1.4331 1.2282 -2.2073 -0.7866 -3.5615 1.8057 2.732 -0.2397 -3.6753 -3.4536 0.9029 1.166 2.7956 -2.3876 1.5188 -1.7656 2.3738 1.4283 3.1499 2.6458 -4.938 -5.6794 -5.1551 0.2202 -1.391 2.5054 1.5089 2.1202 0.5256 -0.9217 0.6711 2.3885 0.4801 -0.1159 0.7606 -1.5125 0.2942 0.8561 0.6743 1.6771 0.6273 0.6718 0.6959 -1.9925 0.9195 0.7194 0.5182 0.4228 -0.5368 2.2852 0.719 -2.556 -1.8758 0.4131 2.3916 0.0654 1.4539 0.305 0.6137 0.4619 -2.8856 -3.0025 -2.3224 -3.3639 -1.6564 -2.1655 0.6206 0.4882 0.3771 0.859 1.3029 -0.5403 -1.619 3.3648 0.8437 -2.6567 -1.446 0.2952 2.8756 2.9257 2.5141 1.9145 -0.5553 0.1569 1.2135 0.3805 -3.4399 -2.2281 -4.418 -2.7822 -3.2541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0391DA2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.1659 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.658 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18262246517339797678 10190108 129 16515684391361358082 10305334 12 17175205799433026188 10906281 52 17488469577516830057 11578080 2 18044082467896493077 12107698 1 17559116471548527594 12422481 6 17313661530371413317 12608794 3 17168979152808630958 12633257 1 18114738356365188436 12788726 201 17539434414400565043 13642711 20 18199451204573964177 13965767 371 18040712541708055402 14395042 24 17823150085431534115 14747281 78 16843074968804242321 14840074 17 17386009511369208134 15297060 5 18047788981195766759 15420108 30 18115035215413736638 15840311 113 18191028898872593681 17492 54 15482675671180038894 17980427 23 17894915165582456187 18365409 1 18267302217891813599 1979834 28 17968951768918011511 20511986 3 17895467119944586321 20587220 17 18122051011076377229 21033648 29 18410862078768029354 21756936 100 18129086983376392090 22223350 30 12902706851805997249 23419403 2 17113784927688992574 23559900 14 18199488596179331655 27425 322 18060409206092883199 3729539 64 15338576963437114476 392239 28 17315900329788910388 4058900 60 15194747644200334455 44802255 64 17342397490761275428 469060 322 16879615202307923068 484985 159 12326170142794284744 513532 50 18267038162558280463 56638632 10 18261946465843854213 5951187 136 17197713506696374113 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.76 13.7 3.8 2.93 3.28 3.1 -2.36 -13.82 6.15 0.41 0.82 -1 -0.92 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1534.464 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 13 3 10 2 6 8 5 12 4 11 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.2 11 0.04 12 -0.14 13 0.1 14 -0.11 15 -0.14 16 0.37 17 -0.15 18 0.1 19 0.14 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.18 28 -0.15 3 -0.08 30 0.18 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 38 0.15 4 -0.2 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 0.66 8 0.33 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 29 hydrophobe 1 6 cation 5 3 5 8 9 11 rings 5 4 6 10 13 18 rings 6 13 18 22 25 30 31 rings 6 15 23 24 32 33 34 rings 6 8 11 20 21 27 28 rings 35 0 0 0 2 2 0 0 1 1