2288294 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 8 8 8 7 7 6 6 6 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 8 10 11 6 8 10 10 11 28 7 26 27 12 13 9 11 14 15 29 16 30 18 31 17 32 17 33 34 19 35 20 36 21 22 23 37 24 38 25 39 25 40 41 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 8 11 14 31 18 2 1 18 14 35 19 36 20 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 1.4111 3.1305 -1.3352 2.3202 0.9123 3.6413 4.4073 1.2755 -0.0477 2.1971 -0.2479 4.2958 5.2208 -1.1082 5.0076 5.9327 5.8261 -2.4358 -3.4888 -4.8645 -5.0752 -5.9213 -6.3778 -7.2239 -7.4521 3.5471 4.2092 0.8167 3.6725 5.3203 -1.0001 4.9268 6.5714 6.3813 -2.7277 -3.3469 -4.2742 -5.7597 -6.5559 -8.0605 -8.4662 -1.2271 2.8097 1.9717 0.7618 2.3422 0.3638 -0.3999 -0.1498 0.2963 2.0197 1.5947 -1.7842 0.2847 -0.5081 -2.4938 -0.425 -1.8142 -0.1705 -0.9856 -0.6909 0.2682 -1.3777 0.5478 -1.0981 -0.1354 -0.2401 1.2546 3.2449 -2.3307 1.3651 -1.4727 -3.5758 0.1039 -2.3669 0.7772 -1.9574 0.804 -2.1293 1.2918 -1.6299 0.0811 1.665 0.0605 -0.5331 0.8522 -0.214 1.3285 0.2873 1.0869 0.5757 0.225 -0.1066 0.2292 -0.6081 0.7386 -0.7379 -1.5751 -1.6401 0.2816 0.4514 0.0141 -0.9635 0.5897 -1.3767 0.1763 -0.8068 2.24 1.6252 -0.6714 0.9302 -0.5661 1.2288 -0.7869 -2.2765 -2.3924 -0.1092 0.9209 -1.4626 1.3579 -2.1477 0.62 -1.1299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022EAA600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10638233 991 14923946752036424175 10693767 8 18340762654979101906 12166972 35 17846780723898057129 12236239 1 18201999976096643489 125118 31 7997977885946891975 13533116 47 17775283893574748888 13540713 4 17825963786134045104 13668630 136 18272649078512509399 13673619 4 17846499197502745872 13685833 64 18131071528059084866 13782708 43 17489303058031157367 13914758 101 17275106090434611625 14251757 52 13912314660773522959 14931854 50 18042139699912431766 15183329 4 18408042888326199291 15475509 35 16271643383071907502 15475509 8 18336834087131941789 16994733 274 14345792743114653647 18222031 100 18342738507564697450 20105231 36 18187375328981479067 20567600 234 9943517514189989894 21150785 3 15213021579135893547 21267235 1 18335424586851097665 21279426 13 18334005082711433869 21307412 95 18340783571512012286 21344244 78 15410607057163800890 21521721 280 11530481117155979261 21637258 2 17346315960459099186 21641784 216 16878221965792415237 22061861 79 18341891896570214071 221357 26 18408041797341442892 2215653 11 18411418414482363775 2303208 19 18187089494380327995 23081809 10 16988566840238356609 23559900 14 18410571833837131337 2838139 119 13262680374169678030 2916195 48 8430314632521561523 29717793 49 18273214209728834489 3004659 81 18186518825669100757 3886686 26 13465394936380204870 445580 126 12035729851487069606 46194498 28 18260547848915166436 465052 167 18060424612151299134 5372103 7 16661790945471953260 5718773 13 18198907994765677878 59682541 52 18410857667778398934 59755656 215 18333447625752145531 8988823 20 17060333054862474152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 19.43 2.25 1.32 22.39 0.74 0.14 -9.49 7.76 -2.92 0.28 -0.79 -0.28 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 5 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.57 10 0.69 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 41 0.15 5 -0.49 6 0.44 7 -0.14 8 0.62 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 9 anion 6 20 21 22 23 24 25 rings 6 4 5 8 9 10 11 rings 6 7 12 13 15 16 17 rings 25 0 0 0 2 2 0 0 1 3