7186156 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 28 28 28 12 19 25 28 10 12 29 8 11 9 19 32 8 9 13 12 14 11 15 16 17 30 18 31 21 33 22 34 18 35 36 20 23 24 22 37 38 25 39 26 40 27 27 41 42 43 44 45 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 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 -1.524 3.4723 1.9048 -2.5195 -2.0559 1.2515 -0.865 -1.6192 0.5225 -2.971 -2.7439 -1.8708 -1.5727 1.2037 -3.6465 -3.2074 -0.8915 0.4967 2.636 3.1202 -4.1033 -3.8847 2.2704 4.4031 2.7243 4.857 4.0176 0.5952 -2.7034 -2.6545 2.2735 0.6891 -3.8226 -3.0414 -1.4419 1.0257 -4.6299 -4.2403 1.2933 5.0679 5.8636 4.3767 0.0774 0.0153 0.6268 1.4798 1.8887 -3.776 -0.4603 0.4426 1.1959 2.3905 1.1489 2.3814 -1.2238 -0.7543 0.7419 3.5844 3.5688 -2.4249 -1.5102 4.7717 4.7639 1.0216 -0.3672 -3.1694 -2.7124 -1.4182 -0.5593 -2.7213 -1.8624 -2.9433 -3.4773 -0.7929 3.6028 3.6543 0.3913 -2.786 -1.1684 5.7024 5.6895 -4.1047 -3.293 -1.2252 0.2704 -2.0356 -3.9561 -4.432 -2.9069 -2.9873 -2.5297 0.4546 0.3414 -1.7902 0.8228 0.1179 0.1111 -0.1752 0.2458 -0.7109 0.5826 -1.6183 0.2432 0.5136 -0.9359 1.6642 0.5109 0.6461 0.2255 0.0096 0.15 1.449 0.2834 -0.4586 0.0798 -0.6621 -0.3929 0.8223 -2.7322 0.1392 0.6331 -0.138 -1.9455 2.6829 0.6139 0.8544 -0.0152 2.2954 0.7047 -0.6794 -1.0317 -0.554 0.9621 0.0885 1.8014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006DA6EC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.1362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 16825875673520585425 10616163 171 18051979113109376590 107951 10 17404876851322892364 11014199 57 18411705348673679078 114674 6 18118681264675126890 11513181 2 16615627055957165654 11578080 2 17129267945530621040 12107183 9 18270983314206522067 12156800 1 16025431818178947987 12553582 1 18339073787737599554 12788726 201 17980466880954269333 13140716 1 18410853222845995720 13402501 40 18117276067419289138 13533116 47 17978518856173616915 138480 1 15023872142083557178 13911987 19 18120089752583457596 14659021 117 17978769243707112050 15274700 242 15809178591360443482 16719943 64 17114105461161589770 17859628 97 16897645684895182000 19930381 70 18266459999872459195 20775530 9 18333734623740248786 21133410 171 17470672890045870651 21133410 38 16974228349308988363 21133665 82 16759165494519080806 21796203 349 18046653336382176584 23728640 28 17765148367503616992 3383291 50 17835517124877282987 3737641 26 18340780324668749252 463206 1 18336550520295570707 469060 322 15360270280297121963 5265222 85 16825889361981914526 5309563 4 18412265077016824855 6443956 14 18337112388328007945 86090 222 17388828762241819803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 7.97 6.76 1.34 3.34 5.43 -0.55 -9.48 -0.36 0.01 1.78 -1.39 -0.14 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.924 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 39 26 36 40 31 8 43 37 16 28 44 29 38 25 4 41 10 33 13 20 35 5 42 19 30 9 45 15 22 27 11 14 23 7 21 18 32 1 24 34 17 3 12 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 10 11 15 16 21 22 rings 6 20 23 24 25 26 27 rings 6 4 5 8 10 11 12 rings 6 7 9 13 14 17 18 rings 28 0 0 0 0 0 0 0 1 8