60193968 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 61 62 63 64 65 66 67 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 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 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 23 23 24 24 24 25 25 26 28 28 29 30 30 31 31 32 32 33 34 34 34 13 52 19 29 34 7 9 11 10 16 19 19 28 56 8 10 35 9 12 36 13 37 38 39 14 40 41 17 18 42 43 15 44 45 16 46 47 48 49 20 50 21 51 22 53 22 54 26 24 25 27 55 25 57 58 59 60 27 29 30 31 32 61 33 62 33 63 64 65 66 67 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 2 1 1 1 1 2 1 1 1 1 1 7 4 10 8 35 2 1 8 7 12 9 36 2 1 9 4 8 13 37 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 61 62 63 64 65 66 67 2.48 -4.3437 -2.9965 -0.2934 -2.11 -3.2284 -0.8364 0.3927 0.3603 -0.8504 -1.3465 1.6765 1.6809 -1.8058 -2.7628 -2.1136 2.2552 2.2547 -3.315 3.4122 3.4118 3.9907 7.3644 7.2414 7.836 5.1757 6.1711 -3.9545 -3.8239 -4.8062 -4.5452 -5.5273 -5.3969 -1.6472 -1.7735 0.078 -0.2724 -0.0385 -0.7941 -0.932 -2.207 1.5092 2.2511 -0.9375 -2.3317 -3.1985 -3.5962 -1.0996 -2.7005 1.814 1.8405 3.3085 3.8514 3.8505 8.1361 -2.5702 7.9111 6.2629 7.2554 8.9047 -4.9234 -4.4489 -6.1853 -5.9572 -1.0956 -1.1715 -1.6106 -3.5213 -0.5533 2.2643 -3.131 -1.0276 0.6249 -1.7866 -1.6401 -3.1759 -0.8229 -4.1438 -0.93 -3.9059 -4.3983 -3.3672 -2.0587 0.0759 -1.2945 -0.3179 0.7173 -0.6532 0.3526 2.2251 3.5713 3.4536 1.0099 1.5625 1.8359 2.6308 2.23 3.8199 3.4193 4.2141 2.7209 -1.7915 -1.2274 -3.5532 -0.9556 0.2124 -5.0959 -3.9269 -4.9859 -3.7466 -4.5349 -5.3627 -3.8343 -3.1846 -2.2186 -1.6622 0.3696 -2.0667 -4.0274 1.4997 -0.9476 1.5691 0.4456 3.7977 4.0286 3.8321 3.601 1.6691 4.4443 3.7306 5.1409 2.2806 2.4082 3.8109 -2.5213 1.7779 -2.1681 -0.1436 1.3846 0.1131 -0.5105 -1.4423 -1.4819 0.6597 -0.0691 -0.952 -1.4096 1.3696 1.9712 2.4263 -1.7259 0.264 1.1388 -1.2838 0.7059 -0.068 1.2281 1.8796 0.5068 0.3851 0.7677 -0.0099 -1.1486 1.0219 -1.2554 0.9152 -0.2235 -2.1022 -1.0875 -2.4143 -2.3002 1.3773 0.3104 -0.4276 -0.7147 -1.486 -0.4927 2.0269 1.3704 2.8645 1.2831 2.8084 3.2644 -2.6744 0.9028 -2.4663 -1.8981 1.6564 1.6187 -0.639 2.7006 1.9654 -0.3261 0.4066 1.9416 -2.1395 1.7213 -0.3059 -2.9375 -1.1674 -2.1942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.6509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18040998487718782345 10369192 42 18201443601142462689 10675989 125 17980484455686911561 10930396 42 18191584366365128259 11112241 14 18268709420791844141 11135609 201 18413103953387157377 11720765 8 17475797550375097023 13911987 19 17775004613072976106 13947947 63 18042383855585933472 14395042 24 17896896533333977683 14950920 106 16879069848651267632 15324884 4 18049759310544129231 15326921 28 18342448292566916440 15338160 23 18263920106927928068 16114785 44 18340198691265147407 16120349 189 18342171181108621476 19053607 189 18116167592305816133 19309040 13 17702675337059162321 20505436 4 12461643259290930422 21033648 29 18410301293689095460 21133410 32 14547595020155079316 23522609 53 17750803336973386404 23523766 6 16472038542615575398 23559900 14 17755042808189125199 25222932 49 13412494262693739933 3418910 222 16971104654618250200 376196 1 18268149760471946579 4112364 45 18187919513541639896 42767 28 14404888211631916408 4756326 101 16661743507400426485 484985 159 10809606100591519509 4938544 92 18262795298026953688 57527585 21 16558483997320082331 59521099 67 16895099229367002529 9896288 288 18263361568159556322 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.15 15.71 7.04 2.23 27.66 1.42 0.22 -28.44 -7.77 -4.9 0.38 -0.45 0.71 5.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1418.815 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 19 24 23 35 39 18 34 11 27 15 30 29 13 32 31 2 26 25 20 48 28 16 40 5 43 10 46 47 33 42 17 41 22 21 6 38 7 45 4 8 12 36 14 37 3 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.68 10 0.3 11 0.27 12 -0.11 13 0.28 16 0.3 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 0.07 24 -0.2 25 -0.2 26 -0.07 27 -0.1 28 0.12 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.69 5 -0.66 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.1 56 0.37 57 0.1 58 0.1 59 0.1 6 -0.55 60 0.1 61 0.15 62 0.15 63 0.15 64 0.15 7 0.21 8 0.11 9 0.21 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 4 4 7 8 9 rings 6 12 17 18 20 21 22 rings 6 28 29 30 31 32 33 rings 34 3 3 0 0 0 0 0 1 2