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-4.3301 -1.6131 -2.1149 -2.5833 0.7973 0.419 -1.46 -1.1214 -0.4187 -0.8987 -0.531 -0.9398 -2.4029 -3.278 -3.1871 -1.2405 -2.7282 -0.5987 0.4911 -2.868 -0.3071 0.9605 1.6148 0.3179 0.6725 -0.4139 -2.1221 2.8832 1.5603 2.128 2.8339 0.7456 1.9962 1.0555 0.4575 -0.6657 1.2234 0.6254 1.0084 0.7944 1.4814 1.4817 2.4601 2.0622 2.4037 2.7274 0.6439 -0.3665 -0.6495 -1.6574 -1.1618 -2.6426 -4.3579 -3.1346 -3.0303 -3.1565 1.5576 0.8621 1.1983 -3.9321 -2.7797 1.6941 1.5394 0.2033 -0.5735 -1.3897 2.9969 3.7599 1.5026 1.6023 3.1027 2.871 3.7132 2.8941 1.2237 0.1511 -1.5134 -0.7689 -1.0931 1.5209 0.4562 1.1386 0.8482 1.3311 0.4722 1.7321 2.23 3.4804 2.0622 3.1068 1.4009 2.4198 3.811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8914D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.8814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.221 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18194131930627839411 12058002 1 17843713116505112899 12422481 6 17703784803935463265 12788726 201 18191896485780605550 13636023 51 17418095369391945215 14068700 675 18188785962800405678 14705955 166 18339358544797564882 15131766 46 16414615160548108546 15200665 1 17903661595523592625 15219462 58 17908408174166540086 17974551 9 17766266953545359409 24180151 46 18115027386089146787 283562 15 18118705226603567847 3380486 77 17461196268239881399 3493558 16 17060344041315315155 469060 322 17896049736484885541 9896288 288 17977954483768343054 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 931.58 11.42 8.82 3.78 1.41 15.5 2.44 -9.4 -7.95 1.33 -4.9 -2.76 -0.49 3.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2007.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 509.6 Conformer RMSD 7 2010.01.21 1.4 Diverse Conformer ID List 6 2012.02.08 1 43 3 33 38 47 46 9 44 24 19 35 48 39 31 15 12 37 30 7 28 16 32 50 26 41 4 40 45 27 25 18 17 2 11 8 13 22 20 10 49 6 36 14 34 21 29 5 42 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 10 0.06 12 -0.33 14 0.06 15 0.3 16 0.57 17 -0.18 18 0.18 19 0.57 2 -0.57 20 0.14 21 0.06 23 -0.15 24 0.3 25 0.3 26 -0.14 27 -0.15 28 0.57 3 -0.57 31 -0.15 33 0.18 34 -0.15 35 -0.15 36 -0.15 37 0.3 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 0.14 42 -0.28 43 0.14 45 -0.29 47 0.14 5 -0.66 58 0.27 6 0.03 67 0.15 7 -0.66 72 0.15 75 0.15 76 0.15 77 0.15 78 0.37 8 -0.73 81 0.15 82 0.15 83 0.15 9 0.48 90 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 8 donor 5 6 12 17 22 23 rings 6 22 23 27 31 33 34 rings 6 26 35 36 38 39 40 rings 6 42 43 44 45 46 47 rings 6 5 9 10 11 14 16 rings 6 5 9 12 15 17 18 rings 6 7 24 25 29 30 32 rings 47 3 3 0 0 0 0 0 1 4