55142065 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 9 7 9 24 14 17 10 32 33 6 9 20 21 10 11 8 22 23 12 14 13 15 25 16 26 18 27 28 18 29 17 30 19 31 34 35 36 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 -0.7278 0.4138 3.8093 -1.4001 -1.9015 -2.8664 1.6815 2.564 -0.6972 -2.5969 -4.0535 2.9563 -3.5144 3.0135 -4.9711 3.7745 4.17 -4.7016 5.0478 -1.584 -2.3935 1.4977 2.1759 0.3483 -4.2781 2.6346 -3.3169 2.7419 -5.8952 4.0875 -5.4161 -1.2228 -0.6974 4.5521 5.276 5.9945 -1.3069 -1.9695 0.6023 1.5085 -1.3271 -0.2979 -2.2351 -1.0207 -1.5219 1.0642 -0.7188 -0.3967 2.0054 -0.4869 0.2225 0.7264 1.1821 1.5846 2.3854 -1.0823 -2.3056 -2.6079 -3.0362 -2.1157 -1.7761 -0.7772 3.0699 -0.9274 -0.1051 1.2215 2.3174 2.5013 0.8564 3.2544 2.6241 2.2082 -1.2652 0.6446 -1.3062 1.0974 0.8528 0.3608 0.006 -0.0179 -0.0561 0.4935 -0.2386 1.1612 0.0268 -1.2148 -0.7053 1.1079 -0.1393 -0.5727 -0.2349 1.8739 0.933 -1.0081 0.5666 1.6477 -0.3519 2.1267 0.1237 -2.169 -1.1726 2.0208 -0.9363 1.1786 1.4152 0.2093 -1.2789 0.2854 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034966B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18413393137429088208 10670039 82 18335151864654227028 12596602 18 17095522941278084921 12633257 1 14996284768710150044 12670546 177 17203606008135661223 12788726 201 17027428107564593066 13551218 46 8934995980372418093 13675066 3 12396301452452968151 13965767 371 17749098985768230174 14123255 352 18337391638527574456 14123255 52 18409450319039163054 1420 369 9799695895950625052 14251764 30 11959439154714900005 14251764 38 17972305218910886501 14528608 73 18343014485062338405 14739800 52 18337939204077142216 14848178 96 18337673018508673913 15196674 1 18410855447285503521 15239191 94 10735870668968277899 15885798 251 8718825401228768967 17834072 32 18336830887407738576 17959699 21 18192990422978609149 1798214 55 18408889533622567428 1813 80 12751226009212042139 193927 3 10807933781917680293 19784866 135 8358266942604547479 20291156 8 9943806677300292882 20715895 44 17827905240428384349 212916 134 15719678645975334457 21503847 285 17967535653902533426 21864079 5 18336547226408328972 22646028 28 9799690398286861062 22749437 52 18335706009386464808 22950370 63 10807930500852874651 23227448 37 18269552913069624181 235170 7 16630808798384784533 23559900 14 18194115210072717187 245318 6 17387992008065139164 2838139 119 18342734169890685164 328317 168 18411133641091816265 341906 21 18187367653035396974 351380 3 11024113152711983452 4028521 119 18272654558030546210 465052 167 10087631650510353229 474 4 18113338587372889635 5104073 3 18114186289779612259 56633871 153 10809335642306689273 5924683 9 13840562803913995577 6328613 192 18113628902468156892 633830 44 18338514128035465359 67856867 119 18264197037307227627 6786 2 13250071016024377411 7808743 9 18265334100387563912 7970288 3 10447939360143547020 88748 71 11095900262652760964 960060 61 12967122834954556058 9981440 41 18260829319085402019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 11.27 2.41 1.14 0.11 0.23 0.05 7.15 1.74 -0.68 -0.05 -0.57 -0.02 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.543 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.1 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 42 62 89 80 22 73 118 26 51 109 14 52 91 94 9 64 107 40 88 98 78 38 56 111 23 57 41 54 5 84 53 108 61 96 17 18 75 100 79 114 95 28 82 10 83 32 63 15 81 113 4 66 46 106 29 85 27 97 71 76 6 58 31 50 35 103 68 47 117 39 90 72 99 8 19 37 43 87 34 93 74 92 55 65 102 12 59 110 48 44 101 36 77 16 33 86 116 7 30 112 45 69 2 49 24 115 104 70 60 20 67 105 3 11 13 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 0.17 18 -0.15 19 0.14 2 -0.73 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.9 5 0.2 6 -0.14 7 0.44 8 -0.14 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 3 8 12 14 16 17 rings 6 6 10 11 13 15 18 rings 19 0 0 0 0 0 0 0 1 2