63257422 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 20 20 20 18 8 17 9 7 9 21 10 34 35 8 9 11 10 13 12 15 14 22 16 23 18 24 16 25 19 26 27 20 28 29 19 30 31 32 33 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 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 32 33 34 35 4.524 -1.9339 -0.1209 0.331 1.7323 -1.9306 1.7443 -2.5984 -0.5053 2.4289 -2.6282 -3.9637 2.4519 -3.9935 3.8212 -4.6614 -1.9331 3.8442 4.529 -1.1376 -0.1295 -2.1201 -4.5066 2.0029 -4.5368 4.3675 -5.7253 -2.954 -1.4855 5.6129 -1.1156 -1.5705 -0.1088 2.2538 0.7258 -1.843 1.2533 -2.0401 -0.0948 1.9954 -0.8958 -0.0127 0.2555 -1.0641 1.0098 -1.9045 0.3981 -0.9765 -1.7618 1.0685 -0.6105 2.5385 -0.9179 0.1047 3.4981 0.6314 -2.806 1.2783 -1.7958 -2.5473 1.8596 -0.5015 2.9229 2.4725 0.1499 4.4964 3.5679 3.1429 2.7282 1.9965 -1.1747 -1.0445 -0.8879 0.3441 1.6864 0.0213 0.2949 -0.3959 -0.2253 0.9517 0.6859 -0.1486 -0.4232 0.9332 0.8905 0.516 -0.4265 -0.4845 0.1724 -1.2855 0.8828 1.0187 -0.4812 -0.9644 1.4503 1.3979 0.7051 -0.3286 0.5714 0.1243 -0.8397 -2.2889 -1.4064 2.1502 1.7517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C53B4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.9453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18335419067106504931 10498660 4 18186791457471809461 11552529 35 17487618765290151575 11595378 159 17895734271659390072 12236239 1 16008745818462186730 12403259 226 18413668002356139158 13402501 40 18341891861899291173 14251757 17 18270681940177037714 15653759 3 18334574663413566259 15961568 22 18042125526325637604 17357779 13 18339065060654561829 18186145 218 17632860853836199378 18222031 100 18262235659509401559 19049666 15 18267580221848282414 20510252 161 18336261254485029337 20600515 1 17459469033966267639 20645477 56 18200302329700278016 20645477 70 17846783983952483158 21033648 29 18200861941952739072 21486144 27 17559945692194062264 221357 26 18272649004743431580 22182313 1 18201146668973936432 22182937 141 18198062465411538409 2297311 6 18261125066269812231 23402539 116 18409442605573565103 23557571 272 18333730229919873420 23559900 14 18334011670774306982 23845131 108 17615697228905004097 2838139 119 16271370674323434761 3524813 1 18343012307055282241 5104073 3 18413107234441270954 5281201 14 18342461426508341996 6049 1 18413102862143515736 6287921 2 18052256498723729832 6438718 38 15912212975463029712 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.62 9.15 2.81 1.15 2.88 2.39 0.12 -2.93 0.88 -1.4 -0.76 0.49 0.28 2.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 817.052 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 25 18 8 12 6 22 10 24 13 11 5 19 7 14 23 4 16 20 2 17 15 21 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 0.19 19 -0.15 2 -0.36 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 30 0.15 34 0.4 35 0.4 4 -0.55 5 -0.9 6 0.09 7 0.12 8 0.08 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 11 12 14 16 rings 6 7 10 13 15 18 19 rings 20 0 0 0 0 0 0 0 1 2