20230407 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 8 8 8 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 12 12 13 13 13 14 14 15 15 15 16 16 10 11 11 17 33 5 6 7 8 18 19 9 11 10 12 13 20 21 15 22 23 14 16 24 25 26 27 17 28 29 30 31 17 32 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 0.5134 -1.4828 4.7698 -0.8842 -1.5386 -1.572 0.5927 -1.7927 -3.0746 1.2406 -0.8712 1.4005 -2.4722 2.6329 -3.6716 2.7971 3.4131 -2.4999 -0.9744 -0.8509 -2.4239 -3.5073 -3.3876 0.9823 -3.4391 -2.6472 -1.8507 3.1012 -3.3235 -4.7634 -3.4184 3.3908 5.1472 2.0416 3.1051 -0.0701 -0.3734 -1.6956 0.7628 -0.347 -2.5021 0.8624 0.8616 2.0576 -1.4782 -3.8225 0.974 1.1671 -1.3846 -0.1584 -1.5238 -2.2716 -2.7112 -1.9429 -0.0707 1.6226 -2.4654 -3.6572 -4.3958 -4.4296 1.9364 2.1335 1.2127 0.4032 -2.2819 -0.9522 0.3074 0.4988 -0.0402 -0.1697 -0.4857 0.0737 -0.148 0.7791 0.1436 0.0897 0.312 -0.3437 0.451 0.1281 -1.2131 -0.3088 -0.0741 -0.9856 -1.2271 1.2998 1.4792 0.521 0.8691 -0.5156 -0.035 1.3668 -0.2151 0.3153 -1.5936 -1.142 -1.9551 -0.4635 -0.2001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0134B10700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.0113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18340206276256116814 11578080 2 16555637555648843499 11680986 33 18126837420608126321 12730499 353 17899968341168170141 13140716 1 18269275823339256712 13380535 76 18341610365474130918 13538477 17 18261385637951760658 13583140 156 17023189301102244640 14115302 16 18334019388666943028 15042514 8 18410015441887716947 16945 1 18339933631742924100 193761 8 18123469642256601833 19591789 44 17978518537570394899 20510252 161 18057323885949706232 20588541 1 18342177739138183516 20645476 183 17968093088658893895 21339142 51 18410009965840921981 21501502 16 18191596456259968686 22182313 1 18054780960415138664 2334 1 18052535761923872328 23402539 116 18270669875213100325 23419403 2 17469008491290855407 23557571 272 18341623645760930206 23559900 14 18413105049041199778 2748010 2 18126839632384271820 3071541 236 18335412435465704531 3084891 72 18339632331265785855 3091708 16 8841397844964494867 3312278 4 18409731781088832250 352729 6 18412548695266358958 43471831 8 17905046945972698243 5104073 3 18341609361184721570 54173680 148 18410577318088498290 57005193 9 18337099069454971078 58779409 54 18337943593016753479 58807428 26 17836085567861657152 81228 2 18412546500474591881 8809292 202 18410012147721354978 9709674 26 18271811177189196982 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 5.98 3.48 0.8 4.19 1.68 0.08 0.54 0.74 -3.61 -0.78 -0.43 0 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 703.298 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.08 11 0.71 12 -0.15 14 -0.15 16 -0.15 17 0.08 2 -0.57 24 0.15 28 0.15 3 -0.53 32 0.15 33 0.45 4 -0.17 5 0.14 6 -0.12 7 0.03 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 donor 6 1 4 6 7 10 11 rings 6 7 10 12 14 16 17 rings 17 0 0 0 0 0 0 0 1 3