54397714 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 16 8 8 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 1 2 3 3 4 4 5 5 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 5 8 9 17 30 6 8 6 11 12 9 13 14 9 15 16 19 17 20 18 21 15 22 16 23 24 25 18 26 27 28 29 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 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 1.5423 -1.2933 6.0676 0.598 2.6519 1.9602 -2.2835 0.2722 -1.0595 -4.5446 4.0351 2.6808 -2.2311 -3.4665 -3.3616 -4.5971 4.7243 4.058 -5.7533 4.5518 2.17 -1.3293 -3.5259 -3.3093 -5.5121 4.6051 -5.759 -6.6722 -5.7758 6.3696 -1.9132 -2.7049 0.6516 0.2138 -0.6409 0.4182 -0.5934 -0.9719 -1.4751 1.0335 -0.584 1.5737 0.6104 -0.9834 1.4238 -0.1701 0.5711 1.6371 1.9037 -1.419 2.4122 0.9301 -1.914 2.3581 -0.4833 2.5306 2.6166 1.309 2.4616 -0.1724 0.5969 -0.1836 0.3214 -0.515 0.2469 -0.3489 -0.0048 -0.0559 -0.086 0.1459 0.4823 -0.7216 0.6982 -0.6325 0.7735 -0.5572 0.1041 -0.4904 0.2268 0.9466 -1.1864 1.2126 -1.1905 1.3262 -1.053 -0.7804 -0.6036 0.185 1.1691 0.7408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E0B1200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.2081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.517 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18113622278726551536 10411042 1 17472416547767397787 10498660 4 18131072623507880193 10906281 52 17968104187777604812 11089746 13 18343294899245670580 12107183 9 17762054341730029003 12236239 1 18412259527924002370 12507557 5 18187085078816252665 12596602 18 17603307059350105505 12633257 1 15574726810796533777 12644460 14 17749380439201779786 12916748 109 18342465845781801999 13583140 156 17240481438014367499 13785724 45 17616246988238457970 14739800 52 18058427929405900400 14767858 380 18200295694608815511 15196674 1 18410293618286865347 15342168 16 18333739013623723349 18222031 100 10881691260072171657 19489759 90 17918274268354546424 19784866 9 18334856099988564722 20157964 124 18263078830424744517 20300324 65 17917991702746253927 20645477 70 15984840207377289628 20715895 44 17977096865316109357 21421861 104 17822559509688866762 21524375 3 18411982455557951335 22950370 63 8934998183294677237 23402539 116 18202277017923488005 23402655 69 18343862208205645719 235170 7 15410901734105015785 23557571 272 17560520702363123743 23559900 14 18059860524116102670 300161 21 18341889671587230969 335352 9 18408886214156504758 3472631 163 18273217474252392677 34797466 226 16916509271400948564 351380 180 18202001040478769592 3545911 37 18411984667207425043 4214541 1 18410011073884455574 4325135 7 18412543233017323063 4340502 62 17385732370204527091 441001 317 18202563994690001241 46194498 28 13829831509948998849 465052 167 8069732018985683465 474 4 18187085074215206906 5104073 3 17968933236292424536 57724786 102 17313396659295716556 59755656 215 18270971150632390062 6328613 192 18261964063300629876 633830 44 18408605863786161374 8272917 22 18336547110128207566 9981440 41 18411420630939170883 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 378.14 12.22 2.12 0.81 0.19 0.53 0.02 -6.98 0.59 0.54 -0.01 0.11 -0.05 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 823.914 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 3 4 7 6 8 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.14 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.53 30 0.45 4 -0.57 5 0.04 6 0.23 7 0.09 8 0.29 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 4 5 6 8 rings 6 5 6 11 12 17 18 rings 6 7 10 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 19