92196 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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 4 8 5 8 8 24 25 5 6 14 7 15 9 10 16 17 18 11 19 12 20 13 21 13 22 23 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 1 5 6 14 3 1 5 2 4 7 15 3 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 1.3213 2.661 3.4579 0.5944 1.3175 -0.8652 1.4282 2.5275 -1.8269 -1.2604 -3.1768 -2.6101 -3.5683 0.6948 0.8455 2.0064 0.4401 1.9406 -1.5348 -0.5346 -3.9229 -2.9152 -4.6192 4.3955 3.2407 -0.9326 0.4511 -1.6409 0.2932 1.0542 0.0457 2.5443 -0.6659 0.9759 -1.1147 0.7467 -1.3439 -0.4131 0.7808 0.9042 3.0386 3.0125 2.7378 1.8831 -1.8511 1.4714 -2.2457 -0.5912 -1.5591 -2.4777 0.6305 -0.5963 0.2467 0.549 -0.5554 0.2599 -0.279 0.0501 0.6608 -0.4093 0.3939 -0.6763 -0.2747 1.5276 -1.5349 -1.0672 -0.238 0.6699 1.183 -0.7431 0.7065 -1.1991 -0.4832 -0.1311 0.7769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001682400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.4365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18200614530778111540 11769659 78 18343013406719838663 12202030 40 15122685754741300509 12932764 1 18340215175523533489 14144814 61 18412546509169975907 14325111 11 18412546522250082545 14993402 34 18411421678583389567 15442244 35 18339925917870923208 15775835 57 18335711562948016309 16945 1 18408888472533588785 18186145 218 17603856828359812711 18511873 20 18341333297260161089 18619055 16 18341889757660546397 19422 9 18411704317965904571 20559304 39 18413109489072188664 20645476 183 18341337806944511647 207724 885 18409732820254490731 21501502 16 18271528705695469381 2255824 54 18334015033849484358 23463225 33 18340487751122447478 23552423 10 18267301109166660725 23559900 14 17632577107370155610 23598291 2 18340496603055092077 2748010 2 16179312306060461155 63268167 104 18333453157247789240 6992083 37 18197793106310378721 7364860 26 18271241741687471904 74978 22 18409729599124074663 77492 1 18413112761953254329 8030462 33 18338804532027306837 93112 12 18410292549156519999 9939556 21 18341051899540198693 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 251.7 5.61 1.87 0.81 0.89 0.66 0.01 -1.4 0.27 -1.01 0.16 0.07 0.02 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 535.194 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 19 0.15 2 -0.7 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 3 -0.85 4 0.42 5 0.25 6 -0.14 8 0.65 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 donor 3 2 3 8 cation 5 1 2 4 5 8 rings 6 6 9 10 11 12 13 rings 13 2 0 2 0 0 0 0 1 2