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55 56 57 58 59 60 61 62 63 64 65 -3.5416 3.5306 -8.235 -6.7428 8.8714 -1.5149 1.3693 -4.6204 4.6418 -0.8366 -0.7003 0.5546 0.6905 -2.8406 2.6943 -3.6931 3.6548 -5.5907 5.7165 -5.6909 -6.4458 5.8731 6.6198 -7.4012 -6.6461 6.9329 7.6796 -7.5012 7.8362 9.3439 -8.0774 -5.8364 9.9056 -1.4205 -0.7491 -0.5969 -1.175 0.4582 1.0376 1.2668 0.5953 -2.7822 -3.3651 2.6616 3.1074 -4.6218 4.6094 -5.0355 -6.3247 5.2168 6.5125 7.0511 8.376 -8.2453 8.5373 10.1281 -7.0928 -8.2914 -8.8204 -4.7962 -6.056 -5.9955 10.2876 9.1361 10.718 -1.0795 -1.5011 2.1802 2.187 2.1425 -2.3825 -2.5465 -0.7203 -1.2336 -3.6314 -1.2242 -3.7054 -1.2975 -2.3123 -2.6165 -1.3078 -1.7263 0.2599 -0.3739 0.7451 0.7416 0.0745 0.0239 1.7088 1.7122 0.9207 0.8701 2.194 1.3186 3.0171 1.6421 1.6522 4.2683 -4.4901 -3.7217 -1.1645 -0.293 -3.7689 -4.6295 -0.4315 -1.2084 -2.081 -3.2714 -2.3635 -3.6301 -1.0217 -1.5171 0.378 0.3305 -0.1895 -0.3236 1.2673 1.1331 2.9482 3.3281 2.5102 1.8793 0.5682 2.1292 1.8921 2.1433 0.5794 4.9588 4.7792 4.0164 1.4016 -1.4101 -1.9801 2.5538 -0.6599 0.0606 -0.0539 -0.6525 0.6406 -0.3071 -0.3267 0.3314 0.3129 -0.5504 0.559 0.2057 -0.2105 -0.335 0.3103 0.969 -1.3259 -1.0012 1.2959 -1.0131 1.2819 -1.3271 0.9701 0.2908 -0.3415 0.3636 -3.2921 3.5172 -0.2774 0.0463 -1.3985 -1.4189 0.0047 1.4239 -0.0086 -0.0333 1.4039 -1.6207 -0.4488 1.6255 0.4736 -1.6244 1.6174 1.7372 -2.323 -1.8182 2.3203 -2.3502 1.7609 0.5345 1.0394 0.9366 -3.7092 -3.3153 -3.9321 3.271 4.4711 3.6707 0.4798 -0.8656 -0.9672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003186B200000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.8075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18270671100254992288 10533779 1 18336536179610636300 10554248 39 17844809196180693222 11181472 205 18412548726691912130 11386260 185 15267336362800279266 11421887 103 18337661006092854732 11578821 258 18193839482659294276 12133447 93 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10809622666460397593 3504750 166 11386370348934228275 3711267 37 18337117855980215988 3918712 181 18410008845477385136 3986486 107 17346604067419274512 4169191 19 18411700955175174025 437795 150 11887958739972693099 4403749 210 18187366532962400587 54039377 194 9727633921035369242 5470011 282 12679169531675785106 5718773 13 9151172047666801814 5937810 71 18131360716865527449 6289498 60 18333724720073432232 636775 72 18267305511856298762 6712543 237 14923948920994798411 9962374 69 9151173148170044146 9980921 221 15482120362522187771 9980921 7 18260823826475766807 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.85 35.21 4.46 2.12 31.87 0.49 -0.51 -48.94 5.15 4.47 0 -6.82 -1.93 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1314.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 2 26 33 19 24 31 38 45 40 17 43 8 30 15 1 37 6 39 29 18 23 11 9 46 21 27 16 44 25 32 22 47 10 42 20 7 12 34 14 4 13 5 35 41 28 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.27 14 0.33 15 0.33 16 0.57 17 0.57 18 0.12 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.36 46 0.37 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 -0.81 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 donor 6 18 20 21 24 25 28 rings 6 19 22 23 26 27 29 rings 6 6 7 10 11 12 13 rings 33 0 0 0 0 0 0 0 1 4