54034613 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 4 5 17 44 17 5 6 19 7 20 8 21 22 9 23 11 24 25 10 26 12 27 28 17 31 32 13 29 30 14 33 34 15 35 36 16 37 38 18 39 40 41 42 43 1 1 1 1 2 1 1 1 1 1 1 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 4 1 5 6 19 3 1 5 1 4 7 20 3 1 7 5 23 9 10 26 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 1.9405 8.4345 7.3548 2.4415 1.2682 3.7871 -0.057 4.9118 -1.1763 -2.5091 6.2937 -3.5884 -4.944 -5.9966 -7.3713 -8.4164 7.3849 -9.7578 2.3058 1.4394 3.807 3.9971 -0.1214 4.7111 4.9019 -1.1337 -2.8233 -2.4221 -3.7076 -3.257 6.5227 6.3032 -5.277 -4.8376 -6.0978 -5.65 -7.7255 -7.2667 -8.5422 -8.0723 -9.6702 -10.143 -10.4913 9.1477 -0.5669 -0.3321 -1.696 0.2541 0.6785 0.8142 0.7514 -0.2321 1.2218 1.2822 0.3746 0.4625 0.5041 -0.3006 -0.3046 -1.1293 -0.6706 -1.1111 -0.1 1.4574 1.3277 1.5805 0.3871 -1.0045 -0.7466 1.5941 2.332 0.9364 0.8367 -0.5807 1.1394 0.845 1.5443 0.1006 0.1074 -1.3359 0.7293 -0.6981 -0.7326 -2.1655 -1.5315 -0.09 -1.7056 -1.005 0.5958 0.7675 -0.6927 -0.4668 0.3678 -0.2011 -0.272 -0.2222 0.2997 -0.3886 0.0259 0.3259 -0.3883 0.3786 -0.2967 0.4556 -0.0266 -0.2617 -1.4793 1.1047 0.7686 -0.9572 -1.2951 0.5312 -1.1917 1.3205 -0.4348 -1.4261 1.3509 0.4081 -0.7236 1.0159 -0.4858 -1.4023 1.3919 0.4874 -0.3923 -1.3156 1.4695 0.552 -1.2687 -0.3474 0.2919 0.7369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033880B500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.1085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12391516377874994613 106641 1 16774077388524677489 11463208 3 18272093743684512134 11638347 137 17632581530949301742 13073987 5 15769227037325996628 13885169 127 18411982421715424473 14123256 10 18040715870665833987 14251764 18 12607401083320565453 14251764 46 18410573993751941736 14344974 52 11819283282831100491 14729087 3 10159701287847387355 15461852 350 12396590645865692433 155225 1 9151181948674162519 15690457 1 18341893008993058935 15716309 27 17989204854167960533 18006028 8 18343302583274693417 1818759 1 18408610266560104123 20281389 69 11024112031820289210 20621476 66 10375865281725165889 20735858 18 17131835365284301405 21095086 128 18413670214702172479 21150785 3 15719110253601938794 21267235 1 18411420613716732869 21315763 28 18409731764020174661 22224240 67 15339116840414745613 23035841 295 18273496779922049765 232437 2 18343585153230434495 246663 6 18412265038815254127 33532 11 18412544280319780862 33684 2 18040433296319881345 4325135 7 17385723599733614871 5283156 175 18407761434624034045 5758199 1 12823296792872950933 59682541 35 17703787037365839210 636775 8 16009038324444592483 67123 10 18409449202426962796 8209 1 13912321287586105245 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 31.65 1.24 0.75 17.96 0.11 0 17.46 0.02 0.08 -0.08 -0.09 0.03 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 664.859 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.2 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 6 130 24 134 10 29 61 108 89 106 55 49 15 18 83 124 59 75 64 118 56 145 60 87 82 36 112 22 3 143 92 21 79 41 104 30 93 51 73 5 38 142 132 13 33 37 110 85 35 16 102 90 26 109 74 127 144 128 44 4 11 32 19 114 68 20 54 42 58 101 67 117 27 62 2 40 78 34 66 84 116 81 9 48 86 70 91 99 28 7 88 63 23 120 69 131 46 14 50 129 139 77 52 95 126 133 65 111 122 39 119 140 107 17 138 80 100 25 105 113 57 141 115 8 97 47 136 53 43 121 31 125 72 71 96 45 76 98 103 135 123 12 94 137 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.3 10 0.14 11 0.06 17 0.66 19 0.1 2 -0.65 20 0.1 23 0.15 26 0.15 3 -0.57 4 -0.05 44 0.5 5 0.09 6 0.09 7 -0.19 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 18 2 0 2 1 0 1 0 1 1