10778216 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 8 8 8 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 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 11 6 6 7 11 21 8 9 14 8 13 12 10 11 16 17 14 22 15 23 15 24 18 25 19 26 20 27 20 28 29 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 -2.1131 5.6679 4.2732 0.1683 -0.293 4.5012 1.256 1.0099 -1.3086 -2.673 -1.1334 2.0975 2.5594 3.4047 3.6349 -3.323 -3.2987 -4.6081 -4.5838 -5.2384 0.3491 1.8952 2.7458 4.6388 -2.8401 -2.7968 -5.1178 -5.0749 -6.239 2.5436 -0.817 -2.511 2.2617 -0.5027 -1.2776 1.385 0.0128 0.3059 -0.2693 1.8162 -0.8661 1.8852 -0.3753 0.9992 -0.5461 -0.531 -1.0882 -1.0733 -1.3518 3.2612 -1.935 2.9552 1.4155 -0.3439 -0.3172 -1.3051 -1.2785 -1.7739 -0.1052 0.0178 -0.0472 0.0251 -0.0308 -0.0098 0.0269 -0.0143 -0.0161 0.0013 -0.0276 -0.0263 0.0562 0.0022 0.0441 -1.1985 1.2173 -1.1823 1.2335 0.0336 0.0344 -0.0564 0.0861 0.0671 -2.1509 2.1572 -2.1164 2.1802 0.0463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4766800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.9515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 15502380057721262863 11796584 16 17458619055881013723 11806522 49 18408603648004529198 12032990 46 18408042918006101800 12236239 1 17846501491368845959 12363563 72 18335990817326154555 12596602 18 16773795917964760570 12633257 1 16558752347135009899 12760667 363 18410855434464236467 13134695 92 18269835479411737149 13140716 1 17764868395892404960 13288520 33 18411702062622589175 13544653 18 18408605885382011541 13583140 156 14979954718750492171 13760787 5 18411420656597535373 13862211 1 18410570695481387170 13955234 65 18268991071666658656 14790565 3 17400086764656455052 15188451 53 16343409713928531199 15196674 1 18410855455860016488 17357779 13 18261098704182568821 17492 89 18267584603063688182 17870717 6 17095241432590585955 1813 80 18271259269227396245 18186145 218 17385719218819584625 18222031 100 18342446062967413715 193927 3 18335991895510827282 19784866 140 18187079546856184227 200 152 18341890805505868509 20028762 73 18131064973992590422 20281475 54 18271806882058116989 20645477 70 18334288811928464834 21033650 10 14274572873758103510 21267235 1 18411989052981061502 221490 88 18408886235172495860 22182313 1 18264183929193770588 23175994 123 18113900507246147621 23402539 116 18411698768593747615 23559900 14 17967810591205757681 25147074 1 18339942453521886704 2871803 45 18187078459891653145 312423 11 18337122206264823380 314194 84 18341333382896159075 34797466 226 16443353129932534159 465052 167 18342464784672049391 5104073 3 18269549456275170216 5281201 14 17821726165030488405 573450 72 17132120169182523427 602551 16 15195000625910044079 76465 3 18411413973828954162 7970288 3 18411416224176422903 83771 10 18342458157674362593 9709674 26 18334858337413350545 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.04 11.15 2.23 0.91 0.79 0.78 0.02 -7.32 0.09 1.42 -0.03 -1.27 -0.2 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 841.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.09 11 0.63 12 -0.15 13 -0.15 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 4 -0.55 5 -0.63 6 0.91 7 0.12 8 0.18 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 16 17 18 19 20 rings 6 4 5 7 8 9 11 rings 6 7 8 12 13 14 15 rings 20 0 0 0 0 0 0 0 1 2