1116759 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 17 17 16 8 7 7 7 7 6 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 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 17 20 21 21 22 22 23 23 20 24 12 19 18 19 9 10 25 10 11 8 18 19 11 13 12 14 26 27 15 28 16 29 16 30 31 18 20 21 22 23 32 24 33 24 34 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 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 5.4125 6.7972 -1.0127 1.4038 -3.6437 -3.6451 2.7954 1.5012 -4.9486 -2.9042 -4.9234 -1.449 -6.1134 -6.1221 -7.2972 -7.3037 3.7024 2.6902 0.7719 4.9758 3.4021 5.9312 4.3573 5.6219 -3.2941 -1.0184 -0.9828 -6.1058 -6.1378 -8.2296 -8.2396 2.4291 6.9179 4.1031 1.9267 -3.2068 1.9161 0.6565 -0.3317 -0.0408 2.3847 2.87 -0.4925 -0.0639 -0.3061 0.1625 -0.7763 -0.405 -0.8714 -0.6892 0.079 1.0891 1.8243 0.347 -1.2193 -0.6657 -2.2319 -1.9552 -0.3993 -0.431 -0.1768 -0.9172 -0.2652 -1.0912 -0.7692 -1.4678 -0.4529 -3.2318 -0.9472 -0.1591 0.2239 0.1308 1.006 -1.1976 0.4151 0.4397 0.6164 -0.1123 -0.763 -0.0323 1.3304 -1.4894 0.5914 -0.7933 0.127 0.2329 0.2712 -0.3936 0.559 -0.4806 0.4721 -0.0476 1.9528 0.7822 -0.9641 2.4052 -2.5656 1.1056 -1.3403 0.9774 -0.8866 0.8144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00110A5700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.6388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.555 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18202006533599178631 10319926 262 14764349362083143701 10673678 19 17315372559722960436 10753850 27 18411696556917660058 117089 54 17982177721465080918 12107183 9 18128265493445676697 12236239 1 17560803277484393473 12516196 113 18272368680839263168 12592606 108 18343861135323911679 12760667 363 18413107239010407633 13402501 40 18186242835597989403 13533116 47 18343581875695809584 13540713 5 18268731436873474192 13673619 4 18259984846899722460 13685833 64 18409730664133454915 13782708 43 18187076274281099367 13914758 101 18201999907593801537 13955234 65 18199183082693431536 14251764 18 17704072927600656365 14565420 104 17057785581269544256 14931854 50 17750239119213217826 15183329 4 17749104457382582977 15188451 53 17131827651485984289 15352257 5 18187367679333286875 15519825 34 14979088376760329821 15537594 2 18343301508894170078 17134984 74 17530965782933377370 20028762 73 17917707994076112718 20567600 75 18113612400802833541 21033650 10 16009308678274413196 21267235 1 18341055125693822598 21365058 113 17603873321003075629 21682296 61 18409731755772709119 22061861 79 18259980487987711311 221357 26 18334009484445951744 2215653 11 18259980492293279963 22956985 138 17128757690942625854 2297311 6 17095240333384588701 2303208 19 17822014246357730227 23081809 10 18273502273201292513 23522609 53 18055665942716893513 23559900 14 18261672696570780401 23569943 247 18340767049168411651 25269216 80 14707510108728104227 270888 7 8718528520626198266 2748736 6 8286198340280577214 3004659 81 18113616760078639554 3014965 18 18410290320079179213 314194 84 18341896303116781010 3411729 13 15768633460583332984 345986 75 17988638554087262560 3472631 163 11530774690796976682 34797466 226 16878229756768105149 351380 3 18202562882150929767 406291 66 18267583508195408102 4073 2 18193838381996614265 439807 62 18261112937187014718 46194498 28 17530682151846193484 465052 167 18343586239630242286 5104073 3 18059855013773399744 531348 171 18343294865518734037 54039377 194 18341897326000168494 5718773 13 18265612083820120354 7970288 3 18342171121032106062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.7 22.11 2.69 1.05 17.64 0.17 0.13 -14.43 2.91 -6.4 -0.23 1.43 -0.08 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 17 60 57 66 29 3 31 8 70 51 30 71 59 18 26 55 48 52 35 27 53 33 16 5 37 34 67 7 2 19 50 12 6 20 10 9 56 46 49 23 58 72 40 63 32 68 65 43 4 69 22 61 45 13 54 42 11 28 25 44 41 62 64 21 36 47 39 38 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.01 11 0.23 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 18 0.43 19 0.53 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.27 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.28 5 0.03 6 -0.57 7 -0.34 8 -0.34 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 donor 3 5 6 10 cation 5 4 7 8 18 19 rings 5 5 6 9 10 11 rings 6 17 20 21 22 23 24 rings 6 9 11 13 14 15 16 rings 24 0 0 0 0 0 0 0 1 1