9883933 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 8 8 8 8 8 8 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 18 18 19 19 19 20 20 20 20 22 22 22 23 23 23 16 39 16 17 18 17 18 21 21 14 17 38 9 10 14 15 11 24 25 12 26 27 13 28 29 13 30 31 32 33 34 35 16 36 37 19 40 41 42 43 21 22 23 44 45 46 47 48 49 50 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 18 3 5 19 40 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -5.543 -3.9503 1.1802 0.8771 3.1298 5.0623 -0.9098 -2.7798 -3.9326 -1.8664 -3.4559 -1.3932 -2.563 -1.9682 -3.3756 -4.2732 0.4253 2.6096 3.2252 4.7185 4.3581 4.198 6.2271 -4.5176 -4.6202 -2.4232 -0.9973 -2.9154 -4.3253 -0.8298 -0.7006 -2.1846 -3.1586 -1.5305 -2.5866 -2.6136 -3.9561 -1.1527 -6.164 2.8243 2.8086 4.313 3.0084 4.2474 4.6448 4.4245 3.1118 6.4817 6.6004 6.7634 1.1475 2.6244 1.8329 -0.0208 0.521 0.7013 1.0952 -0.3898 -1.2448 -1.2667 -2.5229 -2.5448 -3.3562 0.2586 0.7408 1.6254 0.8812 1.7526 2.9212 -1.2004 0.1143 -2.3624 -1.3077 -0.678 -1.5286 -1.5615 -0.7061 -2.2765 -3.1191 -3.1565 -2.3014 -4.2264 -3.7422 -0.5023 0.8821 1.3667 0.3287 1.9252 1.6983 1.8344 3.8722 2.9472 2.841 -1.2226 -2.3629 -3.3214 -2.2952 -2.2254 -0.4569 -1.3161 -0.3845 0.2957 -0.0126 1.3101 -0.3632 0.8847 0.341 -0.2819 0.292 -1.1685 0.982 -0.4763 0.0695 0.8562 -1.1417 -0.3291 0.6125 0.1745 -0.5818 -0.5946 0.0742 0.2431 -0.8012 1.0257 -0.5159 -2.069 -1.5317 1.903 1.2829 -1.1907 0.3369 0.6177 -0.767 1.5099 1.5092 -1.6193 -1.9786 -0.1904 0.138 1.2476 -0.2347 -0.4703 -1.6531 -1.5854 1.2435 -0.234 0.3696 -1.3414 -1.3816 0.1542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096D11D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 10879705533371794988 107951 10 17894916192027263219 10835480 77 18271236205759847424 11405975 8 18409166636159443344 12549972 3 17916291900555829867 12555020 224 18412538782777018277 12596599 1 17458897275050746869 12643181 29 18337673014989465598 12788726 201 17844245116692363104 13135754 10 16879092873997264131 13167823 11 18335701701829458208 13583140 156 17702374238234393056 14251751 93 18335135431750584531 14251757 5 18336828576499113972 14420673 8 18336551521202188358 14790565 3 17979356356956974305 15183329 4 18338795606974606357 17492 89 18265337390053067678 17844677 252 18336835281053488424 20286276 3 18265058109672581660 20645477 70 18261956366428643112 21065198 57 18410574028228017100 221490 88 18337396066680918354 23559900 14 18342734131293904496 3004659 81 18408604734884508198 339767 52 18342170030331575474 340366 18 18260552224917226252 4214541 1 18408884070250392405 44062 13 18410013251449062742 463206 1 18187362070232651042 4921388 177 17313107505033316939 5104073 3 18339359768298904888 559249 180 18410853231114287050 58051976 100 18335138691435336397 633830 44 17241045508759431264 6437827 68 18411983555001013871 7399639 24 17549533463039827049 9709674 26 18340204201734158934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 433.13 12.77 3.5 1 10.94 0.85 0.01 1.13 1.5 -1.2 0.07 -0.13 0.12 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 862.243 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 51 35 50 9 41 26 60 59 63 39 61 56 31 4 30 16 36 48 34 62 12 66 28 18 17 13 58 42 19 54 23 37 22 64 47 25 49 38 2 24 40 21 3 67 65 33 14 10 7 53 20 55 57 52 29 32 15 5 43 44 27 11 6 8 46 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 14 0.3 15 0.06 16 0.66 17 0.78 18 0.56 2 -0.57 20 0.06 21 0.66 3 -0.43 38 0.37 39 0.5 4 -0.57 5 -0.43 6 -0.57 7 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 3 1 2 16 anion 3 20 22 23 hydrophobe 6 8 9 10 11 12 13 rings 23 1 0 1 0 0 0 0 1 2