22200187 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 51 52 53 54 55 56 57 58 59 60 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 19 20 21 21 22 22 23 23 24 25 25 26 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 20 24 17 19 26 18 28 30 29 31 28 29 12 13 16 14 15 17 18 20 44 14 34 35 15 36 37 38 39 40 41 18 42 43 19 22 21 23 28 25 45 24 27 29 26 46 47 48 49 50 32 51 52 33 53 54 55 56 57 58 59 60 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3.0178 -5.5237 -7.1366 0.4208 2.8583 5.2047 4.4008 6.4104 -2.049 -4.5457 1.4126 -2.0903 -3.2681 -3.309 -4.5197 -0.8607 -5.6497 0.3854 -6.9793 2.7026 3.7641 -8.1543 4.893 4.6249 -9.1107 -8.4423 6.2043 3.7246 5.4812 2.7695 6.0265 1.7754 5.5622 -2.1313 -1.2125 -3.2421 -3.338 -3.2358 -3.3584 -5.4029 -4.546 -0.8798 -0.8058 1.237 -8.313 -10.1563 -8.7367 6.4373 6.2023 7.0311 3.7546 2.4363 5.941 7.0696 1.6806 2.0869 0.7905 6.1697 4.5139 5.624 -1.1234 -0.5403 -1.0829 -1.1188 3.3449 -3.0499 3.3362 -2.0989 0.1015 -0.5536 0.9396 -0.3338 0.8481 -1.2199 -0.003 0.9161 -0.5314 0.0998 -0.4939 0.5441 1.2795 0.0479 0.4503 -0.8792 -0.2254 -0.9151 0.9592 2.7124 -2.0138 4.7707 -4.2197 5.2765 -5.2241 0.5371 -0.919 1.1482 1.7646 -2.147 -1.5039 0.618 -0.8485 1.8343 1.2009 1.9396 0.5752 0.0464 -1.3334 1.9367 1.0556 0.3016 5.2108 5.0434 -4.6516 -3.945 6.3647 4.9952 4.8269 -6.1325 -5.4923 -4.7977 -0.1919 2.4123 -0.6219 -1.0195 -0.3824 -0.3892 1.3136 1.313 -0.9333 0.3141 -0.4592 0.4702 -1.2744 0.7219 -1.0467 -1.1834 1.1865 -0.8835 0.5868 -0.096 0.3271 1.0324 0.5878 0.3467 0.0256 -0.959 1.0635 0.4827 0.4852 -0.2815 -0.3048 -1.3049 -1.3379 1.1388 0.76 -2.3288 -0.6731 0.1399 1.7783 -1.2234 -1.7442 -0.5831 -2.241 -0.4029 1.9622 0.0183 -1.9104 0.6291 2.154 0.7785 -0.4715 0.7258 0.6982 -0.4958 -1.2541 -2.3162 -1.1396 -1.301 -1.1704 -2.3446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0152BF7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18271232945937036013 10411042 1 18267303128492646270 10533779 47 18335432240567742075 11505856 67 16389601579927367884 117089 54 18123758548165876230 12342043 65 18187643566208937700 13533116 47 18410013247195910160 13673619 4 17968097482452753054 13782708 43 18187365402557436543 13785724 45 18340495452568105854 14347424 109 18412823603216981800 15131766 46 17911793884587533645 15183329 4 16845301591957676841 15348495 7 17969225714906814505 15419008 47 17676479549704948861 15840311 113 17703506705737179240 19301679 30 18268145345720092626 20505436 4 17630885113668087388 21130935 74 18339644538212031963 21315759 40 17846777421395214451 21792934 111 18186796994576314669 21859007 373 17168685515450013501 22033318 11 17986133853952151289 255183 451 18340494357462299846 3383291 50 17240766216506751067 397830 11 17679307622956089561 4144715 1 18114185254677143097 57816373 69 18409732841735368999 68570916 9 18198902699123041423 86090 222 17676209052685732818 9831232 110 18261116291646741351 9962374 69 18411409639817023902 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.95 24.68 5.37 1.38 48.43 2.7 -0.21 -16.4 -5.15 -17.22 2.21 0.84 -0.03 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1307.416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 22 25 19 24 8 12 6 31 27 18 23 9 17 32 28 30 5 26 15 16 21 7 14 4 11 2 10 29 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.66 11 -0.49 12 0.27 13 0.27 14 0.3 15 0.3 16 0.33 17 0.71 18 0.57 19 0.05 2 -0.57 20 0.1 21 -0.09 22 -0.15 23 -0.18 24 -0.05 25 -0.15 26 -0.01 27 0.18 28 0.81 29 0.81 3 -0.28 30 0.28 31 0.28 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 1 20 21 23 24 rings 5 3 19 22 25 26 rings 6 9 10 12 13 14 15 rings 33 0 0 0 0 0 0 0 1 5