60194065 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 63 64 65 66 8 8 8 8 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 18 18 19 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 31 31 33 33 33 16 19 26 63 32 33 9 10 16 11 14 19 13 20 29 9 10 11 12 34 35 36 37 38 39 13 15 14 26 40 20 28 17 24 25 41 21 22 23 42 21 30 43 44 23 47 48 45 46 27 49 52 27 50 51 53 54 55 56 31 57 58 59 60 32 61 32 62 64 65 66 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 1 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 14 6 26 13 40 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 2.6205 -3.4377 -4.2152 3.8698 1.5556 -2.3334 -0.4906 0.0802 1.2877 0.3329 -1.2353 0.2366 -0.8831 -2.288 1.3532 2.5965 3.7222 -5.4858 -3.373 0.8659 -4.4647 -6.8488 -6.6679 4.8187 3.4031 -2.8011 4.8579 2.7239 -1.3645 1.6856 3.5533 3.0405 3.2848 1.0403 2.09 0.5065 -0.3711 -1.4291 -1.1923 -2.9184 4.1704 -5.0733 -4.9313 -4.0199 -6.7654 -7.0386 -7.3447 -7.0659 5.7448 2.6516 3.1505 4.4879 -2.4959 -2.4572 5.5686 5.0071 3.1516 -1.24 -2.4046 -1.0872 1.2363 4.6096 -4.5236 4.086 2.8851 2.5387 3.2002 2.4417 -1.3826 -4.694 2.1668 0.514 -2.7122 0.9193 1.6772 1.6639 1.2846 -0.6263 -1.4138 -0.9704 -1.45 2.8732 3.2211 1.2435 1.2115 -2.7641 0.382 0.6813 1.7105 4.1927 4.2514 -1.4016 4.7442 -1.2447 -3.8673 -3.8729 -2.3455 -3.6393 -5.9943 2.4852 1.0726 1.0424 2.4641 2.3608 1.0241 -1.4122 2.3042 1.9011 -0.2548 -0.2527 1.386 2.7105 0.9893 -0.3349 3.7289 4.9988 3.8416 4.9298 -2.4195 -0.7403 4.2249 5.8226 -0.2474 -4.3739 -3.5708 -4.5329 -4.8575 -2.1789 -1.6563 -6.7111 -6.2437 -6.1124 2.0397 0.1627 -2.0229 0.7066 0.2995 -0.5325 -0.272 -0.4407 -1.0376 0.894 -1.1534 -0.3198 -0.4399 -0.6759 -0.0366 0.8481 -0.1423 1.3733 0.0926 -0.0233 0.7218 1.6526 0.5758 0.3413 -1.2456 -2.049 -1.0991 0.224 -0.2861 0.2209 0.4697 0.4654 0.6887 -1.7339 -1.4666 1.7773 1.142 -1.0923 -2.217 0.0994 -0.5559 2.1296 -0.0314 1.496 -0.4529 0.7654 2.5651 1.3472 0.691 -0.9657 -2.2269 1.0822 -2.3078 -2.8505 -1.7523 -1.1927 0.2398 -1.2463 -0.1453 0.5356 0.2083 0.6667 -2.9034 0.8972 -0.3002 1.4819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.9677 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18121251803514815251 10190108 129 17979646955166791411 10411042 1 17905048049726955010 107951 10 18125172777505361404 1100329 8 18342458118866689202 11136131 41 18262517108236605539 11297750 10 17752206085406684061 11445158 3 18268705018243910597 12977781 61 17751669687067109931 13140716 1 18337391650974899314 13540713 5 18130213931229076207 14400156 96 18408330991208594293 14790565 3 18121505914489634240 14849402 71 18338807706002838057 14955137 171 18122911928058354859 15230672 131 18191874625473592372 15347590 135 17898845743812065130 15439362 3 18336252496725291029 15927050 60 18269281320739230863 16090146 7 17902227055129699885 17980427 23 17559651989619851591 18785283 64 18335985289603362288 19319366 153 18341621455085398985 20642791 178 18337103592588537496 21796203 349 17979105719718874851 21927370 108 17905616501696915818 23366157 5 18335690642288651518 23559900 14 17823152146609250569 244849 19 17676478399164928813 249999 5 18410300202672541233 25147074 1 18131340930584035149 283562 15 17765142161740052535 3411729 13 18411428327541358593 4516262 110 18337950203499378197 5252454 2 18272931665622434449 563151 40 18123488312310697448 57527295 17 17487624245763139876 6058803 2 18201142318156670623 6679774 75 18187639241973521202 6703917 75 17904500827643104252 6898599 12 10443074051181732034 9555976 147 17258470762959827632 9896288 288 17978521054373855267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.7 11.5 8.01 1.4 16.48 5.81 -0.19 -10.61 3.58 -16.32 0.93 1.01 -0.51 -2.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.377 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 12 25 24 28 19 9 30 23 29 6 3 32 17 14 11 33 22 15 16 26 4 31 7 5 18 10 2 20 13 21 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.58 17 0.05 18 -0.19 19 0.57 2 -0.57 20 -0.15 21 0.16 22 -0.2 23 -0.2 26 0.28 28 -0.15 29 0.26 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.36 42 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 cation 4 17 24 25 27 rings 4 5 8 9 10 rings 5 7 12 13 15 20 rings 6 15 20 28 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1