1230852 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 32 23 31 24 30 25 32 13 14 15 16 17 20 12 15 12 19 9 10 12 33 11 34 35 11 36 37 38 39 16 40 41 17 42 43 18 44 45 46 47 19 21 22 24 26 23 48 25 49 25 27 28 50 29 51 29 52 53 54 55 56 57 58 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -2.9715 5.2739 -5.4706 0.3872 3.0411 -1.0204 -3.4193 -2.4119 -1.4379 -3.5559 -2.6016 -2.2719 1.0454 1.2723 -0.8986 2.144 2.3636 -2.0467 -3.3032 4.2572 -1.9375 -4.4343 -3.0846 5.3786 -4.3341 4.421 6.5931 5.6354 6.7215 5.5943 -2.9462 -5.9824 -2.4212 -0.5694 -1.1 -3.838 -4.4613 -2.6583 -2.6636 0.3172 1.4471 0.6971 1.7211 2.6728 1.6856 1.9139 3.0373 -0.97 -5.4215 3.6065 7.4433 5.7358 7.6669 6.643 5.4391 4.9433 -2.0829 -2.8596 -3.8716 -5.2508 -6.884 -6.2475 3.8379 1.1702 2.6256 0.0189 0.9354 -1.8949 -1.6715 -3.9313 -4.7518 -4.5585 -5.7369 -2.3798 0.3272 -0.3023 -0.5336 1.3783 0.7612 0.2934 -0.3324 0.3276 1.6942 0.4802 2.482 0.4435 1.874 -0.4381 -0.1711 -1.0527 -0.9192 2.5574 4.4467 3.0205 -4.2904 -5.1671 -4.2505 -4.0008 -4.8121 -6.5415 -6.1686 0.7188 -0.6011 -0.3442 -1.2902 1.5792 2.3297 1.717 0.4647 2.1886 0.0215 -0.5754 -0.0722 -1.6359 -1.398 2.6919 3.002 3.0657 4.0941 5.5284 4.2342 3.6325 3.6169 2.1417 0.0067 1.6666 -0.0856 -0.0296 -0.0465 -0.1172 -0.1651 -0.2139 0.6572 0.6094 0.8948 -0.1594 -1.312 1.1015 -0.0747 -1.1172 1.2387 -0.0765 -0.1232 -0.3382 -0.0331 -0.1252 -0.0361 0.5183 -0.0823 -1.517 0.213 -1.8223 -0.9573 1.5863 1.2967 -1.3569 -1.2542 0.1391 1.5722 1.5106 0.0515 0.1527 1.8967 -2.0328 -1.7321 2.0342 0.9397 -2.056 -0.8175 1.5362 2.0475 0.0068 -0.1599 -2.2215 0.8825 -2.733 -1.1949 1.303 2.5732 0.8681 1.8698 1.1632 1.8413 -1.8938 -1.193 -1.9533 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012C80400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 157.8487 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17907849949373269496 10411042 1 17905326583041698307 107951 10 18341054017138950375 10835480 77 18131626799439546120 10940486 97 18188221978134315324 11377469 6 17241892184363410519 11763715 3 17612337520263662095 11796584 16 18411422800546241542 11991303 11 18186805764261099711 12128747 34 18202285775757463102 12236239 1 17676211251598042404 12788726 201 17828492693006503922 13583140 156 17631729504100862484 13911987 19 18262786364859475701 14068700 686 18053661658131522016 14117953 113 18189616056047969053 14790565 3 18122065295177143450 14844126 61 18262797514182969995 15042514 8 18265340680314657419 15131766 46 14853319716651504598 15183329 4 18270964514744562272 15230672 131 18263085414721450926 15351339 4 17841710703614658889 15439362 3 17758676651486022389 15927050 60 18411134702371822943 17492 89 18120942960578732678 17844677 252 18412267255261485344 19301679 30 18048045356473822659 19958102 18 18337948987442598796 21033648 29 18411134697633347817 21065201 7 18340766031207719650 23559900 14 18272932722342014536 3103668 31 18262511628865865351 3383291 50 18410013243586647851 3418910 222 17975417125065902804 3610482 184 17750538298107971646 4015057 19 17060330829779511448 4058900 60 18122351177370607097 4073 2 18411701011315814282 4144715 1 18341334491641488504 44062 13 18411707616517021598 4408954 64 16304062680932612947 4409770 3 18334293210945887607 508706 21 18413110584547890606 5104073 3 18200880690271028218 5283173 99 18201157664016718696 563151 97 18122621648773721301 59755656 520 18337667521245837213 6009941 240 18343018892073369202 6371380 46 18269274561246554238 6698420 124 18130516232275462505 6700243 42 17623615129277533742 79837 15 18410584963404760787 9896288 288 18334304145679253995 9981440 41 18263650567913155761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.01 15.18 6.33 1.34 20.76 7.29 0.03 -6.41 1.67 -13.76 -2.26 1.68 -0.42 2.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.987 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 25 18 6 12 20 19 13 27 32 14 31 5 16 17 24 11 8 15 30 10 7 23 4 26 1 29 21 22 9 28 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 12 0.51 13 0.37 14 0.37 15 0.41 16 0.37 17 0.37 19 0.31 2 -0.36 20 0.1 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.84 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 15 cation 3 6 7 12 cation 4 8 9 10 11 rings 6 18 19 21 22 23 25 rings 6 20 24 26 27 28 29 rings 6 4 5 13 14 16 17 rings 6 6 7 12 15 18 19 rings 32 0 0 0 0 0 0 0 1 1