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2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 10 11 14 12 40 2 1 11 6 10 13 41 1 1 15 7 19 21 48 1 1 18 8 24 23 54 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -7.3309 -0.5833 2.9165 0.0932 -1.3879 2.6315 0.449 -2.0886 -0.8887 1.6035 1.7841 2.9465 0.4468 0.7383 -0.8092 2.1291 2.8006 -2.3933 -0.8603 1.6365 -0.9849 3.0416 -3.8595 -1.5178 1.5115 2.0273 0.1042 3.4749 -4.7291 3.8706 4.4711 5.2219 -5.2787 -4.9848 5.8191 6.1932 -6.084 -5.7902 -6.3397 1.0627 2.2818 3.5528 3.5192 2.8341 0.4878 -0.2197 1.2699 -1.6484 2.1253 1.1123 2.3905 2.1576 3.7823 -2.1183 1.4172 2.5 1.8968 -0.2679 -1.9848 -0.8612 2.7206 4.0727 -2.8312 -4.2163 -3.9951 2.181 1.5307 1.9398 1.3983 0.054 -0.1606 -1.0838 4.1982 5.5283 -5.0914 -4.5601 6.574 7.2402 -6.5058 -5.9801 -1.5813 -3.1283 0.4757 0.33 3.2573 -2.3748 -1.9766 0.6177 3.4647 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-0.2336 -0.3984 -1.0397 1.9582 1.2624 0.9383 -0.8219 1.0892 1.2004 0.2503 -1.4301 2.0148 0.906 0.4217 -0.1042 3.3418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BD7D00000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.1979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 8501535387249056828 11115154 58 16333537409323518263 11445158 3 17677608837961329461 11607047 403 18336271223178580747 12047536 79 18127428769861521961 12156800 1 17754203055951159420 12633046 712 17684642130576583702 12677640 9 17764869495672901859 12977781 61 18114456744324220477 13583140 156 17977091363071990223 1361 2 18339922718320715761 13636023 51 18268145358420475737 14363568 33 18270115683204325964 14444916 359 18412550933667117300 14910700 183 18338521949244426547 15274700 242 18046315743806316656 17852330 53 17840910444956585763 19319366 153 18342729741626435376 21133410 52 17763461012856708743 21458453 9 18263645228946813499 21772528 278 18196935693552358116 22889206 1 18341335483699389971 22956985 138 18262243196496095319 24180151 46 17845671325472246577 3044373 233 18117015311849540243 42626532 9 17544754525875719994 4461854 278 18192724546747806529 6679774 75 18118135885564515900 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 761.07 13.56 8.49 2.59 16.63 10.89 -1.72 -7.24 11.91 -11.6 2.61 2.22 1.38 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1563.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 435.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 10 26 23 14 28 8 7 18 16 21 22 25 20 29 30 5 24 17 2 27 3 15 12 6 19 11 13 9 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.18 11 0.33 13 0.57 15 0.36 16 0.27 18 0.36 19 0.57 2 -0.57 20 0.3 22 0.28 23 0.14 24 0.57 26 0.14 27 0.3 28 -0.14 29 -0.14 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.18 4 -0.57 44 0.36 5 -0.57 6 -0.9 63 0.37 7 -0.66 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 14 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 28 30 31 32 35 36 rings 6 29 33 34 37 38 39 rings 39 4 4 0 0 0 0 0 1 18