63019963 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 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 10 10 10 11 12 13 13 13 8 12 9 26 9 11 12 6 7 9 14 8 15 16 10 17 18 11 19 20 21 22 13 23 24 25 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 9 14 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 26 -1.813 1.5462 2.1291 -2.8781 1.615 0.5243 2.942 -0.8769 1.803 4.0612 -1.606 -3.0952 -4.3517 1.3157 0.6196 0.6588 3.2607 2.7942 3.7731 4.326 4.9597 -1.2548 -4.1698 -4.8169 -5.07 1.6607 0.7697 1.5477 1.7717 -0.9967 -0.4502 -0.7727 -1.1259 -0.6076 1.0585 -0.8434 -1.4315 0.1533 0.927 -0.8252 -1.8208 -0.1725 -0.7881 -2.2108 -1.1485 0.218 -1.4034 -2.3695 1.9156 1.0553 0.4082 2.521 -0.8718 1.3646 -0.8161 0.6865 0.0379 -1.0003 -0.3543 -0.4618 0.1247 0.6405 0.3699 0.088 0.1921 1.0254 -1.3152 -1.9093 -1.3482 -0.4156 1.6515 0.6612 0.3616 0.7791 0.6258 -0.7906 0.8354 1.4046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C19BBB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.4098 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18412825759501281402 10219947 1 17704070660195592918 10465860 250 18189043223395059738 12162725 195 18272655636531535121 12251169 10 18335702728121063047 124424 183 18410290276802529950 12500047 106 17676480610677518367 12932764 1 17915748771670938743 13922767 16 18272367551104277307 15219456 202 18408887372974449197 15375462 189 17386276598247961282 15653759 3 18186518791340751066 15775835 57 17988080109575697932 17802600 8 18343014459266452961 17804303 29 18186809049525971919 18175812 5 18335143102794056463 18186145 218 18408880707828751789 18342897 14 18342457019644990802 18511873 20 18410009914290953346 19422 9 15357982200868423638 20201158 50 18341897346577809399 20645464 45 18410296891627172383 20671657 1 18338519767158726428 21130352 189 18411413990729268076 21501502 16 18338234993504512735 22169311 14 18259988175710301667 23402539 116 18341602686647248533 23557571 272 13686000060223726221 3248919 1 18115858775471521335 3286 77 18059282258166495597 53812653 166 18334854974496428547 57426455 114 18335134276282971579 74978 22 17632012060765825182 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.66 6.94 1.61 1.01 1.39 0.37 -0.01 0 -1.32 -0.47 -0.1 -0.18 0.15 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 496.677 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 63 59 49 73 3 24 37 17 67 52 62 76 69 46 29 60 44 54 4 56 39 58 57 41 21 70 42 43 9 6 74 10 26 53 66 64 18 71 33 45 51 65 32 11 28 5 55 72 47 14 7 2 68 27 75 48 34 40 19 61 31 36 38 50 25 12 20 30 16 13 22 15 23 35 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.08 11 0.08 12 0.2 13 0.18 2 -0.65 22 0.15 26 0.5 3 -0.57 4 -0.57 5 0.06 6 0.18 8 -0.14 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 9 anion 5 1 4 8 11 12 rings 13 1 0 1 0 0 0 0 1 1