53347967 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 8 8 8 8 7 7 7 7 7 7 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 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 16 19 26 29 27 30 11 16 40 17 19 20 8 9 21 22 10 22 12 13 31 14 32 33 15 34 35 15 36 37 38 39 17 18 41 42 43 44 21 45 46 47 48 49 23 24 25 26 50 28 51 27 28 52 53 54 55 56 57 58 2 2 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 17 6 16 18 41 3 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 -6.1656 -1.6822 4.73 7.0229 -4.0538 -3.6136 0.0862 0.9266 0.6383 1.9317 -4.4382 -3.285 -4.765 -2.4535 -3.4139 -4.9623 -4.2903 -5.3084 -2.2228 -4.4668 -1.3951 2.071 3.3399 3.4244 4.491 4.6598 5.8109 5.7265 3.5074 8.1499 -5.2973 -3.6744 -2.6919 -5.3088 -5.3802 -1.9824 -1.6512 -3.0505 -3.4928 -3.0864 -3.5894 -4.8405 -5.738 -6.1458 -5.1287 -3.8681 -5.0584 -1.6631 -1.5043 2.5094 4.4558 6.5775 3.7504 2.8051 3.0666 9.0281 8.3273 8.0659 0.1573 -1.9413 2.5592 1.0986 1.013 -1.5925 -1.8759 -0.8325 -3.0658 -2.8066 2.4014 3.3223 2.8358 3.4383 3.1675 -0.0074 -1.3726 -2.4674 -1.7649 -1.6251 -1.7203 -1.4649 -0.8042 0.5718 -1.5373 1.2148 0.4818 -0.8943 3.2344 0.277 2.5551 4.3124 2.954 2.0788 3.7438 4.423 2.6911 2.3211 4.0286 0.7721 -1.3455 -3.457 -2.3436 -2.459 -0.7564 -1.623 -2.5446 -2.5449 -0.7564 1.1094 -2.6107 -1.5266 4.2934 3.1777 2.8874 0.9306 -0.4665 -0.1767 -0.9173 1.7313 -0.438 0.1379 -0.4764 0.4616 -0.3981 -0.4443 -0.1233 0.0253 -0.4121 -0.7897 1.0117 0.4848 1.6433 -0.7271 -0.7895 -1.068 0.6359 1.6547 -0.6401 -0.1726 -0.0932 -0.3054 0.1957 -0.2288 0.06 0.272 -0.7278 0.4375 -1.074 -1.0571 -1.6329 1.5857 0.9871 0.5669 0.4859 2.2374 2.3147 -0.2833 -1.6274 -1.0247 -2.0687 -0.3618 1.6877 2.5699 1.6472 -1.3077 -1.1455 -0.5277 0.3656 0.5003 -0.8648 0.111 -1.6686 0.4601 -0.3471 1.4309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E067F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.6756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410571760933781596 10087517 78 18408882923673290725 10291535 26 18408045104893704491 10454371 7 18272373044441678845 10670039 82 18412537725935637808 10951579 204 18198361593563666380 11101153 10 18339078302254610359 11477941 20 18059559330997166917 12107183 9 17976251349073927178 14251764 38 18410859836800342629 14347329 18 18341607084261327770 14394314 77 18268997493012700129 14466204 15 18409164386060414144 15119646 57 17274269323210012761 15183329 4 18333446543572906728 15289351 153 18340477895295980218 15347590 135 17968670401490103515 15419008 145 18261939783850193752 15604295 49 18129935819676638248 15876981 60 18339639057796398231 17844677 252 18411423903535165782 19309040 13 17129019374657365861 19611394 137 17899704745898044355 21236236 1 18411699872268584277 21315763 129 18410291428217911790 21623110 236 18410859816016901389 22122407 14 18335426802632235856 245318 6 17678753451288256332 2838139 119 18338232769012263550 3493558 16 18335989713403671036 373842 8 18261678193580669860 4144715 1 18261404325471159970 5104073 3 18113620036664517978 6299153 45 18263076618432418786 6371009 1 18410004468546722092 9981440 41 18334581226577678427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.02 18.46 4.56 1.14 21.2 2.92 0.36 5.32 -0.06 -4.57 0.25 -1.63 0.06 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1180.538 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 119 5 116 45 4 111 63 29 31 39 50 79 38 65 106 86 30 41 104 103 62 95 99 53 125 22 36 17 33 118 57 32 13 47 100 14 26 91 28 8 23 82 90 11 112 51 21 64 35 74 60 55 43 48 2 77 34 46 110 109 66 105 88 93 25 76 72 27 97 94 6 114 10 3 78 49 87 96 52 70 58 108 113 24 15 19 12 102 16 122 9 68 18 67 37 69 124 85 101 89 7 98 84 73 115 40 123 117 80 61 44 126 56 120 107 59 54 20 92 42 83 71 81 75 121 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 10 -0.23 11 0.3 16 0.57 17 0.36 19 0.57 2 -0.57 20 0.3 21 0.32 22 0.46 23 0.05 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 4 -0.36 40 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.66 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 22 cation 5 11 12 13 14 15 rings 5 7 8 9 10 22 rings 6 23 24 25 26 27 28 rings 30 1 0 1 0 0 0 0 1 2