58191906 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 16 8 7 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 2 2 3 3 4 4 4 5 5 5 6 7 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 8 11 6 13 8 12 7 8 9 6 7 14 10 25 10 26 27 12 16 17 15 28 29 30 31 32 20 21 18 33 19 34 19 37 38 22 35 23 36 24 39 24 40 41 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 3.5073 -2.8447 3.4598 1.2741 -0.8444 -1.4937 0.5395 2.7066 0.6247 -0.7592 5.0109 4.7843 -3.5879 -1.6149 -4.9667 6.2983 5.8869 7.3719 7.1712 -5.2241 -5.9911 -6.5059 -7.2728 -7.5301 1.0382 1.1391 -1.2499 -3.0988 -3.6427 -2.2007 -2.2911 -0.9581 6.4625 5.7415 -4.4335 -5.8026 8.3766 8.0184 -6.7061 -8.0703 -8.5281 -1.5489 -0.3484 0.8943 -0.1973 0.9424 -0.2869 0.9872 -0.1512 -1.4266 -1.4714 -0.7089 0.5899 -1.0432 2.2201 -0.4568 -1.1664 1.4597 -0.2855 1.0109 0.6029 -0.9713 1.1481 -0.4261 0.6335 1.9497 -2.3827 -2.4356 -0.9737 -2.1063 2.2737 2.2913 3.0963 -2.1772 2.4745 1.0139 -1.7952 -0.6196 1.6819 1.9736 -0.8263 1.0581 0.4736 -0.7775 -0.3515 -0.2761 -0.4992 -0.6131 -0.3306 -0.1014 -0.39 -0.5585 0.3921 -0.0731 0.222 -0.5544 0.3035 0.7164 -0.2179 0.5641 0.1031 1.1733 -0.491 1.2485 -0.416 0.4539 -0.2382 -0.3846 -0.6603 1.2033 -0.0424 -1.4781 0.3038 -0.534 1.0768 -0.5772 1.7955 -1.1741 0.8095 -0.0091 1.9252 -1.0352 0.5121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0377F02200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.7219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408609158421313313 10050765 1 18121496851986937239 10066227 49 12252447926891616736 10299344 5 18412262843738929714 106641 1 18410859884741178939 10670039 82 14261361223701284635 10906281 52 18337126630044137207 11089746 13 17775564256460826097 11315181 36 18341895212917774299 11991303 11 13901615372937282973 12236239 1 18272089404774908155 13533116 47 17676762081470305050 13668630 136 12829487030689538418 14251764 18 18341894104030228335 14251764 46 17846498140445009655 14341114 176 18113336406114812382 14849402 71 18270964668984239857 15048467 5 17918276450134687739 15131766 46 15480389899145760184 15183329 4 16988569004258470971 15419008 47 16009021804486486157 15461852 350 17203602706276300229 15716309 27 18334574637886238543 15849732 13 13902187097207637601 16120349 18 18335979856770387269 16989713 51 16414903284556180943 17093844 174 17095239225388365189 18006028 8 18407757045394401805 20281389 69 18412543214809058888 21130935 74 18411136943890889226 21150785 3 10592042453326836874 21267235 1 18334575708119221758 21304253 13 18272651272513206801 21792934 111 18337659872051949200 22224240 67 18342736325373475874 22956985 138 13192271932105215840 23522609 53 18266201545894724372 335352 9 18410855498793443494 350125 39 18413107268827765448 397830 11 16154849013961330425 4073 2 18113904921992980602 4325135 7 18410573980861771604 4340502 62 16805321098308191266 4463277 17 18410573993852233613 5028188 123 17988084508524107892 5104073 3 18264479754236018114 54039377 194 7925615710762328257 5758199 1 18412545418122033074 59682541 35 18260550060253358153 6009941 240 17312824896717834347 6328613 192 18342178915996295481 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.91 22.84 1.65 0.91 4.93 0.24 -0.13 2.09 -5.6 -0.49 0.09 0.72 0.05 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.3 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 20 27 7 25 1 23 22 15 12 24 19 10 26 17 21 16 3 4 18 11 13 6 14 8 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 -0.15 11 0.04 12 0.23 13 0.42 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 5 -0.14 6 0.08 7 -0.15 8 0.33 9 -0.15 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 2 acceptor 1 3 acceptor 5 1 3 8 11 12 rings 6 11 12 16 17 18 19 rings 6 15 20 21 22 23 24 rings 6 4 5 6 7 9 10 rings 24 0 0 0 0 0 0 0 1 1