23079576 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 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 3 4 6 8 9 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 -1.4678 -1.7334 -1.0113 0.4082 1.5141 -1.9904 2.9145 -1.0125 -1.4466 -3.4605 3.3435 3.9423 0.3912 0.6667 1.2801 1.5492 -1.6881 -1.9128 2.898 -0.6713 -0.3668 -2.0112 -3.8321 -3.6319 -4.0662 3.2611 2.7384 4.3848 4.0138 4.9357 3.6697 1.4202 1.8093 -0.3678 -0.581 0.3 -1.3085 -0.0088 -0.6824 1.0987 -1.1755 -1.4542 0.9502 -0.4159 -1.6369 1.3551 0.1686 -2.3512 -1.141 0.157 -1.7063 -0.0039 -0.5795 -0.1585 -1.4555 -1.8453 -1.7119 -2.1615 -1.6089 0.8229 0.7776 1.9913 1.3473 -0.8817 -0.1812 0.419 -0.1857 0.5736 0.381 -1.684 0.1236 0.1879 0.1251 -0.2249 1.5044 0.2769 -0.0005 -1.2724 0.4092 1.656 1.4657 -1.872 -2.2503 -2.1209 0.3419 -0.855 0.8078 -0.9361 0.6997 0.429 -1.3105 0.2028 -0.0223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01602A9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.6711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17632006529338564706 13024252 1 18187359939537942327 13296908 3 18201722821567128806 14144814 61 18334856113189970922 14325111 11 18335701620356915898 14993402 34 17631728400167868615 15310529 11 18342738529007975966 15775835 57 18336833004784346000 19837323 101 17202769172433866241 20279233 1 13984659265831979688 20653085 51 18190737540252858188 20871998 184 18202567276050153775 21524375 3 17698442126813010017 23402539 116 18337663226004468142 25610 137 18261677089810432674 3248919 1 18335406959957310994 3250762 1 17413056213344175575 369184 2 18334574629164376690 45790113 50 18410015437856279414 5084963 1 18408324380208511568 74978 22 18189046496033454250 8030462 33 18343012303303347862 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.22 5.97 1.65 1.08 4.54 0.31 -0.27 -0.93 0.36 -0.48 0.07 -0.52 0.07 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 440.583 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 41 5 45 13 38 26 29 32 18 10 19 33 44 43 20 36 22 31 30 40 28 23 37 9 27 15 24 2 12 14 17 39 3 16 7 4 8 6 42 11 35 34 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 2 -0.9 3 -0.11 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe 12 1 0 1 0 0 0 0 1 1