4415447 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 16 16 8 7 7 7 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 14 14 14 16 16 16 7 11 15 13 6 13 26 14 15 27 15 28 8 10 12 17 18 10 11 13 19 20 21 22 23 16 24 25 29 30 31 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 4.0889 -4.7035 -0.0124 -0.7798 -2.8575 -2.0679 3.1835 3.8916 1.554 1.8264 2.6647 4.177 0.2039 -3.8087 -3.1584 -4.2018 3.2846 4.8362 1.0926 2.7343 4.8204 4.6818 3.2489 -3.3118 -4.6868 -0.5809 -1.884 -2.175 -4.6942 -3.3227 -4.8911 0.7898 0.9958 2.6752 0.7139 -0.992 1.1932 -0.6619 -1.9587 0.953 -0.4259 1.7393 -2.5459 1.533 -2.0814 0.3484 -2.2759 -2.6774 -1.8639 -1.2209 2.817 -1.8818 -3.5123 -2.6996 -2.981 -1.8942 -0.1657 -1.2457 2.1935 -1.3886 -2.4823 -3.1205 -0.1773 0.5301 -0.5385 0.3964 0.2376 0.4799 -0.2473 -0.3125 -0.165 -0.2333 -0.1279 1.0736 -0.1344 0.1301 0.4089 -1.3204 -0.8773 -0.8623 -0.2791 -0.0733 1.6604 0.977 1.6347 0.5074 0.754 0.8599 0.1156 0.6138 -1.7302 -1.9405 -1.4164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00435FD700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.7327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.094 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342738524945364123 10447042 23 18200301255784660455 10616163 171 18271251620059596263 11159736 12 18412820296086979679 12410352 35 18411134706080682098 12555020 224 18339635651897725431 12596599 1 18058466338533822298 12633257 1 18271535182395375491 13167823 11 18412830204755691251 14576447 43 18339643468094716726 15196674 1 18411985771098585043 15342816 4 18340214067484995862 15537594 2 18336565857507220490 18186145 218 16081374093531909737 19141452 34 18341054038798051785 20281475 54 18410857654967570660 20291156 8 18411420617779377163 20621476 51 18048303454185835714 20621476 91 18191279651832257130 20626108 58 18341884225378958235 20645477 70 18408889503362701966 21054139 6 18194687188437005508 21315759 227 17897725602870536851 221490 88 18263373640478324336 22485316 2 18410858762989966297 23402539 116 18260265274136644496 235170 7 15357706283410985322 23559900 14 18344144782884187168 4283 87 18334851676072770082 5104073 3 18342742927012218507 556388 4 18337668727794549979 633830 44 17168150043953598057 76465 3 18335133151381341690 9709674 26 18335991972672552315 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 316.16 10.61 2.95 0.88 4.67 0.98 -0.04 5.74 0.46 -0.29 -0.18 0.24 0.38 -1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 611.145 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 66 40 29 51 83 17 73 23 85 45 46 78 28 82 69 25 61 50 52 64 53 48 32 84 77 49 62 81 44 74 38 35 79 67 56 71 41 7 27 33 26 39 15 76 19 59 80 55 11 47 75 31 30 68 54 43 10 60 72 34 5 14 42 58 63 4 36 9 57 70 8 16 22 6 20 24 37 12 65 21 3 13 18 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 -0.15 11 -0.11 13 0.72 14 0.3 15 0.5 19 0.15 2 -0.38 20 0.15 26 0.37 27 0.37 28 0.37 3 -0.57 4 -0.43 5 -0.73 6 -0.43 7 -0.14 8 0.18 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 1 7 9 10 11 rings 16 0 0 0 0 0 0 0 1 6