9571072 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 16 16 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 4 4 5 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 23 24 25 25 25 26 14 19 26 27 16 20 25 21 35 21 22 11 40 14 16 17 15 22 32 23 24 27 27 41 42 15 28 16 29 18 21 19 20 30 31 33 34 23 24 26 36 37 38 39 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 14 1 9 15 28 1 1 15 10 14 16 29 1 1 11 -1 8 23 24 22 2 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 -1.2457 3.5845 -0.5787 -5.697 -4.2145 -2.7162 2.359 3.816 -1.8146 1.082 4.2155 4.7919 5.7893 -1.473 -0.1959 -0.8486 -2.838 -3.4356 -2.9596 -4.6286 -3.2246 2.2209 3.4127 3.6998 -6.8547 2.9198 4.834 -2.17 -0.1091 -3.6269 -2.9939 1.1526 -4.3555 -4.9536 -4.505 -7.6386 -7.2122 -6.6363 2.0241 4.503 6.5449 5.7844 0.431 -2.8845 1.2705 -0.8204 0.2917 -1.4334 2.1223 2.8137 0.8634 1.4425 1.4872 -1.1515 -3.2944 1.6038 2.0425 1.3757 -0.026 -0.5095 -0.1878 -1.435 -0.4896 1.5502 0.8481 -0.5579 -1.6501 -1.3064 -2.3964 2.4243 3.1313 0.5538 -1.0911 0.9234 -2.3744 -1.6852 0.016 -1.1231 -1.8486 -2.5905 -1.0435 3.1415 -3.0473 -4.2477 -2.2128 0.9192 2.3108 -1.3872 2.2331 2.3289 1.3595 -1.29 0.3442 -0.4892 -1.1044 -0.5712 -0.5099 -0.8567 -0.1072 1.1372 0.4171 -0.6979 -2.1128 -0.6984 1.7581 0.2903 -0.3081 -0.0049 -1.4203 0.8237 -0.1511 -1.0647 -0.0094 -2.5654 -2.7311 -1.3612 -1.1951 0.3168 3.1285 -1.9706 -0.4054 -1.9355 1.3688 -1.8946 -1.1405 -0.1624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00920B0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.9972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.363 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15195015920098739110 10498660 4 14996286907355807324 10928967 22 18201154356733905430 11135926 11 18263096564313399076 12596602 18 17131833183546507706 12633257 1 17774735185447972586 13533116 47 18342733065857009375 13911987 19 17827375568050709292 14790565 3 15793387732496127165 15475509 35 17770491243102544479 15475509 8 17603857872400980381 15537594 2 18271259261101477012 17349148 13 16988566857418654453 20645477 70 18261383473193213556 20693207 138 17604160259103735116 20775530 9 18118129069900050554 21033650 10 15430320191957235916 21285901 2 17677032621375422759 21344244 181 18041274448517394835 22849339 104 16371011840826187091 235170 7 17240767306573693278 23557571 272 16443353129647918068 23559900 14 17530970202227513900 23598288 3 17916867889830137520 2838139 119 9079123241094908355 345986 75 17561079220057807169 3886686 26 16196802826040100335 46194498 28 17603860156500701100 58260988 647 18408319995711969191 59682541 52 18263063536019992663 7970288 3 18272084938384168798 960060 61 18334009531722214749 9709674 26 18113618967459941860 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.23 13.07 3.04 2.1 3.39 0.75 0.59 10.93 -4.4 -4.8 -0.13 2.5 -0.11 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1048.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 10 105 85 9 73 36 102 89 110 19 100 13 47 96 37 66 41 98 76 101 56 53 83 93 94 42 97 106 50 86 8 61 32 27 57 82 46 62 91 103 108 49 48 52 21 99 70 14 54 43 104 81 87 92 72 7 6 28 77 68 33 18 59 20 26 4 65 15 74 35 90 25 29 64 84 107 3 45 67 34 2 31 80 22 5 51 60 16 30 88 40 79 12 23 55 44 24 109 71 17 58 75 39 11 95 63 38 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.45 10 -0.65 11 -0.51 12 -0.57 13 -0.88 14 0.44 15 0.28 16 0.58 17 0.12 18 -0.28 19 0.37 2 -0.08 20 0.42 21 0.71 22 0.63 23 0.54 24 0.14 25 0.28 26 -0.11 27 0.46 3 -0.57 32 0.37 35 0.5 39 0.15 4 -0.56 40 0.4 41 0.4 42 0.4 5 -0.65 6 -0.57 7 -0.57 8 -0.34 9 -0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 donor 1 11 acceptor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 anion 3 12 13 27 cation 3 5 6 21 anion 4 9 14 15 16 rings 5 2 12 24 26 27 rings 6 1 9 14 17 18 19 rings 27 2 2 0 1 1 0 0 1 8