441071 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 43 44 45 46 47 8 8 7 7 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 14 22 19 7 13 16 6 17 19 6 7 11 12 8 26 10 27 9 14 28 10 15 29 30 31 13 32 33 17 21 34 35 18 36 16 20 37 38 23 19 39 40 22 41 24 42 43 44 25 45 25 46 47 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 5 6 11 7 12 2 1 6 4 8 5 26 2 1 7 3 10 5 27 2 1 8 6 9 14 28 1 1 9 8 10 15 29 1 1 14 1 18 8 36 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 43 44 45 46 47 -2.5993 1.9412 -1.4213 1.1208 0.4693 -0.0618 -0.3556 -0.8885 -1.8239 -0.9222 0.3539 1.9222 -1.0888 -1.4825 -2.8663 -2.7826 2.2671 -0.4356 1.0085 -3.7639 2.8839 -3.7744 3.5678 4.1963 4.5356 -0.6115 0.2554 -0.191 -2.3277 -1.4896 -0.106 0.5896 1.0224 -1.2132 -1.7206 -1.8117 -3.4838 -3.1114 -0.745 -0.4078 -4.4839 2.6347 -3.8933 -4.6291 3.8553 4.9633 5.5624 2.1341 3.3988 -2.6185 1.2175 -1.1274 0.3421 -2.0939 0.8281 -0.2572 -1.4346 -1.7957 -0.9052 -2.2635 2.2078 -0.7424 -2.2027 0.4489 3.1049 2.5971 0.0877 -1.8532 1.5537 0.879 -1.4304 -0.075 0.532 -2.953 1.0465 0.1174 -2.1636 -1.0927 -1.1235 -2.6636 -3.1257 -1.4545 2.7223 -2.453 -2.8068 3.3155 4.0719 -0.2923 -2.9066 1.7884 1.998 1.9213 -2.158 0.2365 0.4554 0.38 0.3746 0.3841 0.3492 0.3867 -0.5239 -0.8154 -1.3686 -1.7837 1.7261 0.0127 1.7617 -0.4406 -0.38 0.0014 0.1206 0.279 0.3506 0.1734 -0.3098 -0.0979 -0.093 -0.5266 -0.4161 1.3182 -0.8263 -1.6419 -2.2688 -2.3771 -2.4325 2.5586 1.8043 2.4246 2.1484 -1.3526 0.808 -0.8542 1.3108 -0.2395 0.8927 -0.381 -1.1619 0.4233 -0.0261 -0.7778 -0.5885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BAEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.1841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.967 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16676958303780680693 10863032 1 18341332206127750631 10948715 1 18192998114890301507 10967382 1 18339641122794672524 1100329 8 18411985736892178481 11680986 33 18192995052425736185 12011746 2 18337388241329698045 12035758 1 18409736187413925496 12156800 1 16969214245171654348 12553582 1 18411971451830484164 12788726 201 18267871571434718336 13027679 85 18337112370974007077 13140716 1 18121489413314746328 14223421 5 18049723215622395889 14251751 93 18122622752004491300 14787075 74 18260836977317583743 14790565 3 18123760755061518105 15209289 33 18407761434560620081 16945 1 18268696354783144798 17492 54 18336543811608940917 19591789 44 18195247702484489029 19930381 70 17114940548647892031 20691752 17 18042107895051610157 20775438 99 16978377790438387583 20905425 154 17549541808071144543 22802520 49 18265614479672698138 2334 1 17689143934817641236 23402539 116 18341323393340052142 23419403 2 17683507799749178903 23558518 356 18190456258560342297 23559900 14 18412542086245165494 238 59 16682273918461219967 2748010 2 17832698354941678756 335352 9 18339923718768468852 34934 24 18340196397778770348 350125 39 18410299138011164525 4340502 62 17242752883240878553 70251023 43 17983278602691168943 7226269 152 18262785295174598696 81228 2 18411420579678676776 90525 40 18056190276581374133 9709674 26 18341336609086518198 9981440 41 17478307091329358992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 6.14 3.57 1.19 3.33 1.77 0.06 -0.11 -0.92 -0.6 0.75 -0.31 -0.68 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.56 12 -0.14 13 0.27 14 0.28 15 -0.28 16 0.41 17 0.12 18 0.06 19 0.57 2 -0.57 20 -0.29 21 -0.15 22 0.42 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 -0.48 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 0.14 6 0.3 7 0.27 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 5 7 11 13 rings 5 4 5 6 12 17 rings 6 12 17 21 23 24 25 rings 6 3 7 9 10 15 16 rings 6 4 6 8 14 18 19 rings 6 5 6 7 8 9 10 rings 7 1 8 9 14 15 20 22 rings 25 6 6 0 0 0 0 0 1 1