56639533 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 16 8 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 19 19 19 20 22 22 23 23 24 24 25 16 20 12 21 7 10 33 11 12 36 15 21 40 8 11 26 9 27 28 10 29 30 31 32 34 35 13 14 17 15 37 16 18 18 38 39 20 21 22 23 24 41 25 42 25 43 44 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 11 8 26 2 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 3.0853 -2.4471 4.6467 -6.8487 -3.4035 2.4855 -5.4258 -5.4503 -6.605 -7.4014 -4.7744 -2.3144 -0.9971 0.1341 1.4191 1.5492 -0.8618 0.4023 4.2983 4.0451 3.8262 5.0884 4.5816 5.6107 5.3572 -4.9005 -4.5074 -5.6537 -6.235 -7.2124 -7.2768 -8.4702 -6.9618 -5.3003 -4.7978 -3.25 0.0242 -1.7081 0.4784 2.214 5.3009 4.4016 6.2165 5.7647 -0.6484 1.7289 2.4326 0.2387 0.7153 1.8036 -0.0361 -1.3938 -2.1239 -1.0424 1.0455 1.083 0.654 1.3883 0.9746 -0.1577 -0.4912 -0.8879 0.1397 -0.8925 1.5304 -0.1077 -2.166 -1.3786 -2.4083 -0.1243 -1.9382 -1.297 -2.8659 -2.6477 -1.1413 -1.1074 0.9559 1.174 2.0074 0.228 2.2877 -1.1117 -1.7707 2.754 0.6836 -2.9868 -1.5628 -3.3991 1.9877 -1.1211 -0.388 -0.6792 0.7322 0.0008 -0.4317 0.2541 -0.4154 -1.1322 0.4152 -0.0665 0.3754 0.0212 0.4123 1.2287 1.1498 1.5844 -0.386 0.5197 -0.207 -1.5204 0.2776 -1.7557 -0.8563 -1.3927 0.1386 1.3281 -1.1314 0.3304 -2.217 -0.9081 -1.3934 1.3684 -0.1096 1.6086 -0.5832 1.4286 2.2165 -0.2427 -2.2358 0.9689 -2.6379 -1.034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360402D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.3544 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11959727183774533515 10670039 82 16298672668647508684 10693767 8 18335980853387897034 10730089 47 18272933808187973247 11408170 132 17677034756464948397 11545043 162 17203042998516915225 117890 112 10953459630785494435 11991303 11 16009039414353981795 12236239 1 18411979179014882225 12422481 6 12103575177544824195 125118 31 8286211556538642207 13533116 47 18202002148585509512 1361 4 18200875200854801239 13668630 136 17917720063197289286 13782708 43 17131826586824796447 14223995 32 11382185560070646859 14251764 18 12391504300289710833 14251764 30 17917710201888937219 14347332 77 18337951182202755877 14528608 73 17894910728601372385 15183329 4 18410577279782069147 15348495 7 11743831487133028261 15352257 5 18060139838761310375 15475509 35 16916782955592093822 15510800 12 17202495394746043230 1813 80 15841834451618218616 18222031 100 18408317779028641073 18335252 98 18270401718987723769 1979834 28 10879993575306255664 20028762 73 18342453712283679582 20281389 69 8790891791886928023 20567600 247 18131070402746323342 20645477 70 18341057350455168492 21150785 3 18410014355350200484 21344244 181 18411986875053542419 21521239 73 18409728473974713355 21637258 2 17632573842936463253 21641784 216 16298381323630535693 21792934 111 11743851244389148467 221357 26 18260549991850678004 2215653 11 18186527591855302168 22956985 138 16555961623473156342 2303208 19 17632854218385806611 23522609 53 18123219885577215545 23559900 14 18187651339846762984 23569914 152 17396389756045441855 2838139 119 12973880455305595783 29717793 49 18412261727147640081 3004659 81 18408321085852570378 33382 64 17632581530442925326 3472631 163 12685102487781531706 46194498 28 18410012126805779252 465052 167 17775288248798051084 504579 68 18114175307843524541 5718773 13 18199189482490036494 59682541 52 18334296444080244126 7495541 125 17489584575862719121 8863177 126 17417804089046848735 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.66 18.54 2.25 1.47 26.37 0.25 0.19 9.44 -8.32 -1.49 -0.48 -1.39 0.42 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.157 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 24 38 45 21 15 46 34 48 16 9 49 37 13 3 53 26 5 11 31 42 17 52 20 8 19 51 43 32 41 40 6 44 22 12 33 25 4 27 50 39 18 7 14 29 47 36 30 1 28 10 35 23 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.3 12 0.54 13 0.09 14 -0.15 15 0.12 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.1 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 13 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 7 1 6 15 16 19 20 21 rings 25 1 1 0 0 0 0 0 1 4