49836969 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 9 8 7 7 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 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 8 5 8 11 6 7 6 10 12 8 9 15 16 13 20 21 22 23 14 24 14 25 26 17 27 18 28 19 29 19 30 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 5.7999 0.3852 -1.7654 -0.5114 -2.5575 -1.9049 0.2234 -0.3769 1.6956 -3.9608 -2.4147 -2.6585 -4.701 -4.0501 2.4394 2.3384 3.8258 3.7249 4.4686 -4.5099 -3.0442 -3.0139 -1.6777 -2.1585 -5.786 -4.6231 1.951 1.7711 4.4051 4.2258 -0.5459 2.3769 1.5132 -1.0109 0.3375 -0.8992 0.0519 1.4356 -0.1065 0.3733 2.8168 -2.0785 -0.807 -2.034 0.5142 -0.8754 0.3656 -1.024 -0.4036 1.3097 2.8564 2.9826 3.6223 -3.0436 -0.7657 -2.9537 1.1117 -1.3616 0.8477 -1.622 -0.0955 0.3625 0.1043 -0.0414 -0.0019 -0.0538 0.0391 0.1767 0.0033 -0.0418 0.184 -0.1414 -0.1298 -0.1784 -1.0004 0.9733 -1.0343 0.9396 -0.0642 -0.0027 1.0784 -0.7166 0.2517 -0.1848 -0.1589 -0.2469 -1.7659 1.7628 -1.8162 1.6952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F873A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.3034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.401 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260827068627422545 10319926 262 18127107725165905810 10493431 412 18055927485356674657 10616163 171 18411139116980524503 11045515 52 17749105612760804837 11046707 91 18413108385582117651 11578080 2 17751892866031569132 12107183 9 17613992998296510538 12236239 1 18113056017664568278 12403814 3 17749673991747923749 12553582 1 18338791312408412403 12788726 201 18336261254511221811 13103583 49 17974887087636366867 13140716 1 18269559497882210555 13167823 11 18260829276451953418 13288520 33 18412827984036085710 13862211 1 18341330080736384023 14115302 16 17967819404478824583 14386348 63 17418097611332653422 14790565 3 17980768130220010673 15196674 1 18339361967263922925 15375462 189 18260830410175438475 15536298 74 18199465648264163681 16752209 62 18338222791887299683 16945 1 18413388718355970937 17492 89 18263925453788249914 17804303 29 18343581867416773321 18186145 218 13840264805480405726 18222031 100 18130498751679510911 18681886 176 18408884066830845602 19141452 34 17632296821899355015 19862831 5 17821727251688907634 200 152 18040715874560017530 20028762 73 17772752908509428711 20510252 161 18201158737236017497 21029758 27 18334299794645078949 21033648 29 16702007648155856234 21267235 1 18408893948580299154 221490 88 18046913950560441355 22646028 28 18334293171473316090 2297311 6 18272098192515288366 23366157 5 17972594660851405661 23402539 116 18412258437033971023 23557571 272 18130791118666663360 23559900 14 18340761628481340224 2748010 2 18124585634174870621 3004659 81 18186515527192220326 335352 9 18411980261462555733 34797466 226 17846227691767952900 4214541 1 18409729521835788332 465052 167 18197506318976444839 474 4 17314240032639121820 5104073 3 18340771536754342137 559249 180 18189611640567652650 573450 72 18334851671935311202 67856867 119 18189335831053927172 68521 5 18411419501246187757 7364860 26 17984421007956538345 7495541 125 17846777438606427080 77492 1 17968099690192432840 8863177 126 17754748448712232787 9709674 26 18411427176495521446 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 367.91 9.8 2.23 0.83 5.76 1.12 -0.02 -3.79 -0.71 -2.39 0.22 0.64 -0.04 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 813.453 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.9 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 -0.15 11 0.3 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.57 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 4 -0.63 5 0.12 6 0.18 7 0.36 8 0.63 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 4 acceptor 6 3 4 5 6 7 8 rings 6 5 6 10 12 13 14 rings 6 9 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 1