53347926 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 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 21 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 32 32 32 3 4 7 16 20 25 15 31 32 10 12 15 20 42 20 24 11 15 33 13 34 35 14 36 37 14 38 39 40 41 17 18 19 21 22 43 23 44 45 46 47 23 48 49 25 26 50 27 28 29 51 30 52 31 53 31 54 55 56 57 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 10 7 15 11 33 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 2.8821 -1.4655 2.9952 1.8217 -0.0484 -8.2179 2.8844 0.0893 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-1.0646 -0.9705 2.064 1.4437 1.4006 -1.7445 -1.8443 -0.537 -1.0186 -0.9554 -2.3869 2.0348 -1.9211 -0.0482 1.6192 1.2713 2.279 -2.9958 -2.0644 2.1137 1.8507 -1.5976 0.7713 -2.7043 -0.0532 -0.7802 -1.612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E065600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.3033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18130790001959290529 10677351 27 17918279753756524623 10693767 8 17488476183018184854 11443803 9 18201429308177168882 11456790 92 11242251815273515511 11621639 208 17317308532651983236 11991303 11 18188772871761842170 12107183 9 11169913887949952537 12633257 1 11314313879549491376 13150687 139 18271538545951303150 13533116 47 18202000984965857243 13540713 5 17986119500118063641 13617811 41 18343298176052952049 13673619 4 12679469676764152232 13692114 37 17917983989254834430 13751561 76 16877664548104900550 13782708 43 13686300149494213021 14040221 304 18412543249216413964 14117953 113 18335150791524183420 14118638 360 18273216357639880545 14705955 166 14996547500349374700 14767858 380 18272652355007820089 14931854 50 18202570561621383929 15183329 4 18060419123436263021 15352257 5 13830130607176966397 15475509 35 12031792439770276468 1577012 14 17917714557550407961 15840311 113 15140682492951740702 18335252 114 18259987080973949164 18335252 98 18334301998549157067 19246450 95 8357443382920574767 19319366 153 18341881962454127751 20105231 36 17561083662083107287 20157964 124 18186519886589235594 20554085 129 18202274836918690376 20721686 124 17894625938195630010 20721686 146 16515693281816800718 21033648 29 16805895004849518371 21344244 181 15482675701619220654 21403212 168 18113896070824434386 21521239 73 17632026273640984422 23522609 53 17773621350858944769 2838139 119 17531239591045070797 3004659 81 18129937872042926211 3103668 31 17910113843283350407 34797466 226 17967810523430370591 4149490 64 18114179714243451475 439807 62 12967137115794707044 44249763 50 16660651778305701971 44880568 143 18041835083720508829 504579 68 18131350804619136773 504843 32 17896895446143450802 513532 50 17203613649699950054 5372103 7 17749390403151626557 57527295 17 16413824539110740272 6058803 2 17769106648244891067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.82 22.23 2.89 2.01 36.51 2.86 0.05 -9.63 -12.72 -5.52 -0.44 0.06 -0.74 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1328.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 49 69 60 48 75 36 68 32 74 33 13 31 42 65 38 71 53 67 6 73 40 63 9 17 41 61 58 52 55 47 66 12 29 14 15 56 59 26 21 46 28 23 22 25 70 39 44 54 35 30 76 34 62 24 5 11 19 64 72 18 27 2 8 16 20 37 43 50 57 3 51 7 45 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.45 10 0.42 12 0.36 15 0.57 16 -0.01 17 -0.14 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 0.14 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.65 42 0.37 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 20 24 25 rings 6 16 17 18 19 22 23 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 5