71219 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 7 7 6 6 6 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 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 7 8 38 13 14 4 5 6 25 7 26 27 8 28 29 9 30 31 32 33 34 35 10 36 37 11 12 13 15 14 39 16 17 18 40 19 41 20 21 19 42 43 22 44 23 45 24 46 24 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 6.1558 -2.537 3.8345 3.9354 4.6974 2.3835 5.3937 6.1256 1.5448 0.1149 -0.3093 -0.7687 -1.6673 -2.0776 0.5709 -2.0982 -3.0703 0.1129 -1.2234 -2.6964 -4.4077 -3.6557 -5.3669 -4.9908 4.2337 3.4333 3.4469 4.7191 4.257 1.9558 2.3513 5.8645 5.4264 6.6898 6.6301 1.9937 1.5261 7.1228 -0.4288 1.6254 -3.1403 0.7962 -1.5892 -1.6736 -4.7334 -3.3646 -6.4063 -5.7379 2.0912 -1.078 0.2948 1.5476 0.4671 -0.002 1.9113 0.8743 -0.284 -0.6002 -1.906 0.4606 -2.1034 0.1692 -2.9995 -3.4031 1.2128 -4.2887 -4.4903 2.502 0.9368 3.5104 1.9452 3.232 -0.5577 2.3935 1.3935 -0.4685 1.2304 0.8395 -0.8685 1.1403 2.8456 1.0541 0.0558 -1.0653 0.5959 2.3177 1.4671 -2.8906 -3.5875 -5.1312 -5.4928 2.7576 -0.052 4.511 1.7295 4.0169 0.1196 0.1684 0.0394 -0.8401 1.296 0.4069 -1.118 0.9341 -0.8377 -0.4806 -0.2301 -0.41 0.0967 -0.083 -0.2959 0.3481 0.0137 -0.0397 0.2826 0.3992 -0.278 0.4926 -0.1848 0.2005 -0.5277 -0.3529 -1.8074 1.8674 1.9509 0.9677 1.0797 -1.7404 -1.6893 1.8558 0.4059 -1.4601 -1.4921 -0.1108 -0.6292 -0.5289 0.6029 -0.088 0.4849 0.6626 -0.5921 0.7986 -0.4143 0.2741 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001163300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.2644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18264193867647302058 10319926 262 18198326533750286632 10411042 1 17690281938085541359 10937287 8 18339081488687937515 11049842 53 18189925083339480270 11056379 131 18194129735931297366 12107183 9 18262788572414299202 12293681 160 17846779563892909953 12390115 104 18342471334533806505 12788726 201 17973451189273554602 13140716 1 17903647615774315723 138480 1 17473265371043655703 13955234 65 17904773172209927267 13965767 371 17969222239808754068 14508225 48 17695057100163371831 14767858 380 18269818918444761637 14790565 3 18410577240821817572 14844126 61 18191305098664354467 14849402 71 17978517429342219098 15163728 17 18340774745073741145 15230672 131 18409173178597785590 15664445 248 17193203266854580439 15927050 60 18412823556131382974 16087824 20 18340204211654396615 17980427 26 18124584289396823519 18785283 64 18047470019670487747 20101258 96 17833279987770703482 20554085 129 18128796604262765497 21120745 212 17758129467639710804 21133410 221 17414403360039352344 212916 134 18341879775993026992 21756936 100 18342448266575585684 22149856 69 18048347504303938169 23366157 5 17902515878922086499 23559900 14 17690556386990692627 23929065 36 18055331781301730034 283562 15 18410852209640415143 4058900 60 18267875981675470361 4409770 3 18263922318931323191 469060 322 18266481917855254313 474 4 18266178323285369381 5104073 3 17976270037172626753 57124632 79 18122336879044657529 59755656 520 18409722946425370830 6058803 2 17898003771512830038 6327066 14 18408037399131791637 633830 44 18199464372500368399 6371380 46 18267591213387420838 6673363 416 17255981485988218540 6700243 42 17550991342955160558 67856867 119 17979068289595308489 77188 2 17329991811811470839 7808743 9 18410292540593361872 79837 15 18408609166705546291 84936 182 18055350237087125585 9849439 229 18338803299535742813 9896288 288 18261960759869600754 9981440 41 18336551529997228193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.95 12.42 5.47 0.9 12.98 5.84 -0.02 -17.02 -1.28 -4.87 -0.45 0.92 -0.24 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1056.386 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 7 13 9 6 10 11 8 16 3 19 14 1 18 17 5 4 12 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.9 10 -0.14 12 -0.15 13 0.31 14 0.31 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 38 0.36 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 7 0.27 8 0.27 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 1 donor 1 2 acceptor 6 1 3 4 5 7 8 rings 6 11 13 15 16 18 19 rings 6 17 20 21 22 23 24 rings 6 2 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1