3604 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 7 7 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 10 11 4 12 13 14 5 15 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 1 1 1 1 1 1 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 36 37 38 39 40 41 42 43 44 -4.3643 4.3644 -3.0823 3.0819 -1.9297 1.9296 -0.5821 0.5819 -5.5578 -4.4841 -4.4686 5.5573 4.474 4.48 -3.0411 -3.0697 3.0478 3.0613 -1.9441 -1.9471 1.9532 1.9382 -0.5244 -0.502 0.5128 0.5128 -5.4995 -6.4839 -5.4862 -3.8099 -5.513 -4.2574 -3.7989 -4.2271 -5.4978 6.4838 5.493 5.4909 3.8012 5.5027 4.2391 3.8097 4.2461 5.5099 -0.0222 0.0228 -0.7669 0.7659 0.226 -0.2273 -0.4968 0.4955 -0.9883 0.8936 0.8512 0.988 -0.9378 -0.8036 -1.4059 -1.4077 1.4372 1.3735 0.8435 0.8956 -0.8674 -0.8749 -1.1391 -1.1498 1.134 1.1524 -1.5912 -0.4063 -1.6236 1.7474 1.2652 0.3061 1.7103 0.2346 1.2175 0.4071 1.6557 1.5567 -1.7874 -1.3104 -0.3837 -1.665 -0.1553 -1.1672 -0.007 -0.0039 0.0139 0.0333 0.0374 0.0099 0.013 0.0005 0.0019 1.2194 -1.2655 0.051 1.1889 -1.2928 -0.8762 0.9037 -0.833 0.946 0.9408 -0.827 -0.8764 0.892 -0.8743 0.8906 -0.8887 0.8763 0.9128 -0.0152 -0.8857 1.1174 1.2652 2.1138 -1.1842 -2.1361 -1.3389 0.0204 -0.8131 0.983 1.0495 1.2299 2.1023 -1.2493 -2.1421 -1.3705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E1400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.9886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17821731641646410217 10912923 1 18411138038916749163 11287383 113 18410575123454947690 12091667 2 17458344147618978729 13533116 47 15913055279074819710 14123238 8 18410573998036353027 1420 363 18409173233714396219 14251718 22 18408603694690097643 17834072 33 18333728043850091499 17834076 25 17704074010275039968 17844677 252 17894633651392026957 19489759 90 17203608173052164995 200 152 17131835365247234987 20281389 69 17603862257283345605 20645477 70 17989213603628519454 220451 1 18187090545961590946 22485316 2 18186799197176677146 23402539 116 18187076257042941869 23402655 69 18060138752044374214 300161 21 18409160043800978970 42788 4 18413671322529207344 522135 26 17458344135404015898 5374978 207 18272364274751197032 542803 24 17989489619052599136 57483677 66 18408320008042963715 90127 26 17530686510990019781 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 15.25 1.11 1.06 0 0 0.05 0 0.06 0 -0.03 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 500.411 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 24 18 8 4 25 16 19 23 11 10 6 2 17 3 15 13 5 22 9 20 12 21 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -1.01 10 0.5 11 0.5 12 0.5 13 0.5 14 0.5 2 -1.01 3 0.5 4 0.5 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 2 cation 4 5 6 7 8 hydrophobe 14 0 0 0 0 0 0 0 1 1