899144 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 8 8 7 7 7 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 2 2 3 3 4 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 13 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 14 5 24 8 9 14 22 32 22 7 8 12 10 14 13 10 11 25 17 18 15 26 16 27 16 28 29 19 30 20 31 21 33 21 34 35 23 24 36 37 2 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 37 -2.0303 -5.5806 2.1704 -2.4678 -4.3712 -0.1708 -0.3819 1.1391 1.9244 0.6788 3.0807 -1.2238 1.3482 -1.6957 -0.9863 0.3014 3.8584 3.4253 4.9757 4.5426 5.3178 -3.7577 -4.4695 -5.6273 0.5316 -2.2415 2.3479 -1.8022 0.4959 3.6061 2.8321 -2.0811 5.5794 4.8093 6.1878 -4.2345 -6.5273 -0.2227 -2.0765 1.2801 -0.6082 -1.5629 1.7277 0.3706 2.1449 -0.0213 -0.5229 -0.8835 2.6577 3.4933 -0.1683 4.0001 4.418 -1.0957 -1.5078 -1.9287 -2.3407 -2.5511 -1.1932 -1.4217 -1.9869 -1.5776 2.361 3.846 4.7159 5.4636 -0.6177 -1.3541 -0.5131 -2.0925 -2.8253 -3.1995 -1.23 -2.3584 -1.9315 0.9708 0.2314 0.3412 1.4231 -0.1226 -0.4011 0.1932 -0.0438 -0.3627 0.0182 -0.1531 0.4698 -0.7399 0.128 0.4396 -1.122 1.2187 -1.062 1.2789 0.1384 0.3184 -0.8479 -0.3829 -0.5763 -0.3948 0.7168 0.1033 0.6601 -2.0658 2.1172 1.2774 -1.9499 2.2136 0.1853 -1.883 -0.8499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000DB84800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17980184297570483681 10411042 1 18411981351534961590 10622 236 17557121103243489775 10794284 68 17693147012100331048 11049842 53 14927269420530859451 114674 6 18115582806558722603 11991303 11 17827363168210665045 12107183 9 18342751698026292795 12363563 72 18410857642198745878 12403259 118 12031205334952748846 12422481 6 17560808675804604279 12516196 113 18410575106164841418 12553582 1 18342451547909916894 12760667 363 18334012757390840667 12788726 201 18335147440774803074 13052359 8 17977662005048542108 13103583 49 18270979976563667859 13134695 92 18338234985362886685 13140716 1 18270112405917887232 13533116 47 18192998338777526155 13540713 4 18269817767072187992 13631057 29 18262237712698973986 13911852 28 18411698781553015831 13955234 65 18051978314076745817 14739800 52 16557339560460789385 14790565 3 17472982177943851125 14844126 61 18123733284576787018 14866123 147 18121499060116936473 15042514 8 18196093235484937616 15475509 84 18060148639202275289 15927050 60 17836368520528968790 17492 89 18267307522212951038 1813 80 18201729452500697134 18222031 100 18343581854141942599 19319366 153 18116719706589109590 19427546 20 18191874422945069060 20505436 4 17196588014879574341 20739085 24 18201445821302671589 20832881 197 18333448746975759603 21041028 32 18412542102407235093 21049683 271 18190470535300764028 21120745 212 18266755609924605732 21344244 78 17988356083158005233 21478907 32 18338797818845619617 21756936 100 13253356550511379898 22033318 11 17983053087618065289 22950370 63 18410864243463252990 23559900 14 17750231568860658231 23598288 3 18268710511280403900 3091708 16 9209829919187745216 314173 85 18342174444898514319 314194 84 18337114561107277687 3380486 145 17415807324380702416 3421961 26 18339641260339108209 345986 75 17989215879676200441 4409770 3 18046625604000482765 463206 1 18260827128721211099 465052 167 18412552036735669335 5104073 3 18343016662336685224 513202 73 18055926402544978646 5309563 4 18411697669014191199 621550 5 18040714788149635181 6371380 46 18259982661805938435 77188 2 18411419526842372972 7970288 3 18411417285012350022 8863177 126 17970358220458209851 9841814 1 18341057418372739998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.23 11 4.84 1.16 3 6.84 0.06 -16.78 -0.94 0.76 -1.01 -0.07 -0.64 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1049.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 -0.15 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.02 20 -0.15 21 -0.15 22 0.35 23 -0.15 24 -0.01 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 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.49 5 -0.41 7 0.09 8 0.31 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 donor 5 2 5 22 23 24 rings 6 11 17 18 19 20 21 rings 6 3 6 7 8 9 10 rings 6 6 8 12 13 15 16 rings 24 0 0 0 0 0 0 0 1 3