16555777 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 9 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 26 26 27 27 28 29 29 29 30 30 30 24 14 8 9 12 5 16 25 43 25 26 25 27 10 14 11 13 11 15 16 17 31 18 32 19 33 34 35 36 18 37 38 20 21 22 39 23 40 24 41 24 42 28 29 28 30 44 45 46 47 48 49 50 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 -1 5 16 11 36 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 4.3325 3.9532 2.3322 -2.0902 -3.374 -5.6347 -3.9917 2.1529 1.094 0.8124 0.1434 3.5174 1.0581 3.2068 0.1831 -1.2608 3.4782 2.2008 3.5071 3.2648 4.0281 3.5437 4.307 4.0649 -4.3816 -6.5776 -4.985 -6.3087 -7.9802 -4.596 4.4428 0.1162 -0.6442 0.877 -0.1993 -1.6108 4.3721 2.196 2.8717 4.2171 3.3578 4.711 -3.6489 -7.0861 -8.3679 -8.0347 -8.6228 -5.1077 -3.5174 -4.8561 -4.8512 0.2414 2.1592 0.8757 1.1634 0.5786 -0.9963 0.86 2.6801 0.5535 1.7006 2.8917 4.0265 -0.0017 -0.7385 1.8552 4.16 4.736 -1.2918 -1.4181 -2.3681 -2.6205 -3.5705 -3.6967 0.2027 -0.3688 -1.8953 -1.6352 0.0056 -3.2374 2.4141 4.4764 -0.5932 -1.4271 -1.2368 2.8296 4.7669 5.762 -0.5928 -2.2939 -2.7185 -4.4093 2.072 -2.3768 -0.6495 1.0373 -0.0759 -3.4406 -3.2914 -4.0175 1.5682 -2.0211 -0.1823 0.037 0.3266 0.4667 -0.3254 -0.6 0.1808 -0.5047 -0.0123 -0.1085 0.6463 -1.0519 -0.8538 0.2489 0.3309 0.718 -0.3545 1.0133 -1.0728 1.6629 -0.4233 0.9447 0.1475 0.2823 -0.4854 -0.1952 0.6251 -1.0081 -0.4059 0.9405 -1.5563 -1.3438 0.043 0.6345 0.4068 1.0694 1.6004 -2.1404 2.7284 -0.9823 0.681 -0.3333 1.4119 0.9879 -0.2573 -1.9542 -1.1893 -0.2856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FC9F0100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.3539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17476624392020362432 10411042 1 18268998575042531094 10622 236 17462843173397096554 11135609 149 18190438550563103805 11607047 403 18261943086880725922 11991303 11 17395853628379522732 12107183 9 18199481961225544897 12633046 712 18262789654097484541 12788726 201 17976274434865403946 13533116 47 18333734615535117755 13782708 43 18186802453373908295 13785724 45 18199757950795392470 13955234 65 18341049738982394777 14068700 675 18045784490621913826 14790565 3 17476921723863556621 15001296 14 18335976567226696467 15183329 4 18343309167643739319 15250474 111 18057313097514072271 15776043 110 18197244510807528969 15927050 60 18125439971436289742 16758388 162 18337959970756124121 16992752 21 18195818358707232918 19427546 62 17763181745145554208 1979834 28 17418096460308227655 20775438 99 18189607409941055347 21133410 171 16407541009983256135 21344244 78 18272640225988944088 21421861 104 18338786918688107744 23559900 14 18202005464722235437 239999 70 18058460944355572852 25222932 49 18342173397374660430 3004659 81 18201447995173412317 32027 91 18338786837368520567 3680242 22 18412833465105627331 376196 1 17126202777917255968 4073 2 18120940766071717577 44280117 145 17617944635342009926 463206 1 18262805055728953115 5104073 3 18271254923685538579 613672 6 18053928572689324638 6697151 62 18197192803469677861 7970288 3 18194119603697705670 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.34 15.63 6.28 1.18 36.65 0.76 -0.02 -10.51 -1.29 -11.61 -2.08 -1.34 -0.88 -1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.963 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 38 44 93 112 97 67 24 62 96 80 31 19 99 109 104 71 103 36 5 86 68 46 27 114 89 88 58 100 95 113 116 28 79 115 102 3 81 108 91 76 43 72 6 30 64 15 77 17 106 73 90 48 65 37 78 98 61 74 50 40 57 69 107 111 13 56 7 55 70 87 11 92 101 53 18 45 47 82 1 42 85 49 110 84 29 22 83 75 23 35 16 51 59 34 41 32 66 2 33 12 60 105 52 8 10 25 94 26 9 20 63 54 39 14 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.19 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.57 15 0.18 16 0.48 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 0.72 26 0.17 27 0.17 28 -0.15 29 0.14 3 0.33 30 0.14 31 0.15 32 0.15 36 0.06 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 5 -0.46 6 -0.62 7 -0.62 8 -0.24 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 4 5 6 7 25 cation 5 3 8 9 10 11 rings 6 19 20 21 22 23 24 rings 6 3 9 12 13 17 18 rings 6 6 7 25 26 27 28 rings 30 0 0 0 1 1 0 0 1 2