5362129 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 8 8 8 8 8 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 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 29 30 15 16 47 16 21 26 21 9 13 15 17 19 43 9 10 11 31 12 32 13 33 34 14 35 36 14 37 38 16 39 40 41 17 18 42 44 45 46 20 21 48 22 49 50 23 51 52 24 25 27 53 28 54 29 55 56 30 57 30 58 59 60 61 62 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 8 9 11 10 31 2 1 9 6 12 8 32 2 1 13 6 10 16 39 1 1 17 7 18 15 42 2 1 19 7 20 21 48 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 1.9038 2.0789 1.7662 -4.1679 -2.6811 2.8078 -0.5737 5.0388 4.1604 4.1864 5.4242 4.2879 2.7422 5.4931 1.7873 2.1439 0.4794 0.4575 -1.8887 -2.1474 -2.924 -2.1302 -2.4485 -3.7664 -1.4185 -5.2525 -4.061 -1.7132 -6.5503 -3.0345 5.9522 4.4769 4.4041 4.4111 4.6672 6.3784 4.4282 3.3936 2.1212 6.4188 5.4594 0.376 -0.4459 1.3876 -0.3584 0.3679 1.7167 -2.016 -1.477 -3.1423 -1.1493 -2.8443 -4.573 -0.3929 -5.1114 -5.2786 -5.0898 -0.9137 -7.4028 -6.5322 -6.6958 -3.2638 2.8172 -2.6276 -1.2947 2.2009 2.9105 0.8583 2.0246 -0.0049 1.1235 -0.7043 -0.8621 1.0443 -0.3822 0.148 1.7824 -1.4517 1.4639 2.0666 1.7584 0.2509 2.3617 -0.5534 -2.016 -2.441 -2.9123 2.7308 -3.794 -4.2652 2.4732 -4.706 0.4058 2.1048 -0.2477 -1.772 -1.6231 -1.3755 2.0343 0.6044 -0.2655 0.7318 -0.3266 0.3824 3.0338 1.8519 1.6711 3.1594 -3.3505 2.2745 -0.2061 0.1228 -0.4643 -0.1304 -1.7378 -2.5773 3.8089 2.2405 -4.1372 -4.9752 2.8656 2.9418 1.3996 -5.7593 0.4708 -0.9358 0.8867 -0.2198 1.3925 -0.3638 -0.039 -0.4423 0.1176 -1.498 0.7611 1.6436 -1.1277 1.8943 -0.1893 -0.2648 -0.8683 -2.2586 -0.6094 -0.7622 0.3254 0.5453 0.3634 0.4412 0.121 0.5491 0.2727 -0.0476 -0.1864 0.0283 -0.8901 -0.2545 -2.4723 -1.582 0.9793 0.609 2.0895 2.1003 -2.02 1.8266 2.879 -0.9164 0.0446 -2.7974 -2.8717 -2.2288 -0.3806 -1.5679 -1.4991 -1.2132 1.0292 1.2632 0.6284 0.0595 0.685 1.5286 0.3309 -0.2385 0.3751 -1.1758 -0.346 -0.1033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D1D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.0748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.164 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18261126187319970524 11513181 2 18129943373959694175 12107183 9 18118674432063037562 12788726 201 18047202013768862691 13004483 165 18052256486297640327 13140716 1 17977105987235704954 1361 2 18193561069587076729 13692114 37 18271233954990970175 13726171 33 18192452929275791804 138480 1 16752408986574859751 14081887 123 18412543240842561274 14178342 30 18409448089856067516 14790565 3 18122351177255055973 14866123 147 18410013265172663283 19141452 34 18334576823903740789 19301679 30 18047759483998688219 19930381 70 17472425353034896943 21033648 29 18266172825511966117 23558518 356 18116719710367059605 23559900 14 18342182142039331580 244849 19 17632024083207604950 3052486 1 18187367653526091798 3383291 50 18412262840156262115 338550 245 18188503461954186941 4073 2 18342173371842278224 4340502 62 18270677558888766304 508706 21 18412828005542778750 5104073 3 18339632430456495568 5385378 56 17833839270608933785 563151 97 17246416756274306197 57527293 21 17967801770324704544 6443956 14 17760370285654894031 653340 110 18340204184459643074 9777508 108 18412262830743180067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.08 12.29 5.44 1.36 1.72 4.72 0.1 -3.03 -3.28 -10.29 -0.23 1.58 -0.54 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1208.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 2 21 12 10 31 15 11 9 23 19 28 22 5 25 17 27 24 4 33 32 7 16 18 3 13 26 6 14 29 8 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 13 0.36 15 0.57 16 0.66 17 0.33 19 0.33 2 -0.65 21 0.66 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 3 -0.57 30 -0.15 4 -0.43 43 0.36 47 0.5 5 -0.57 53 0.15 54 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 7 -0.9 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 2 3 16 anion 5 6 8 9 10 13 rings 5 8 9 11 12 14 rings 6 23 24 25 27 28 30 rings 30 5 5 0 0 0 0 0 1 1