60193938 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 8 8 8 7 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 15 17 17 18 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 29 29 30 30 31 32 33 33 33 16 22 56 28 33 9 10 16 11 14 21 13 20 24 31 32 9 10 11 12 34 35 36 37 38 39 13 17 14 22 40 16 18 19 41 20 23 19 42 43 44 45 25 26 46 47 48 49 27 50 51 52 53 28 54 29 30 28 55 31 57 32 58 59 60 61 62 63 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 14 5 22 13 40 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 -3.1099 3.6641 -3.864 -1.9548 2.1139 0.317 6.5957 -0.4035 -1.6368 -0.749 0.9195 -0.4869 0.6413 1.9897 -4.114 -3.0135 -1.5422 -5.1867 -5.4996 -1.0079 2.5058 2.2681 -2.8912 1.2176 -1.7617 3.9376 -3.6544 -3.0968 4.9728 4.2301 6.2727 5.5632 -3.236 -2.4064 -1.4256 -0.0847 -0.95 0.8086 1.0991 2.7501 -3.8176 -5.5827 -5.1602 -5.6909 -6.1074 2.4259 1.8413 1.9323 1.7808 -3.3472 1.2217 2.2317 0.8562 -1.2786 -4.6946 3.8305 4.7804 3.4491 7.1157 5.8443 -3.9893 -2.9154 -2.4196 -3.6229 0.6923 4.4181 -2.5467 -1.0049 2.2718 -0.1955 -1.339 -2.0171 -2.075 -1.7785 0.2136 0.9589 0.4524 -3.5658 -3.2513 1.0807 -2.5449 -3.7936 2.3759 -1.2879 0.7429 0.9262 3.4042 3.5151 -0.9055 2.058 3.3321 -1.7104 0.254 -1.3148 0.5618 5.6958 -1.3568 -2.8096 -2.896 -1.4487 -1.6845 -2.8494 0.9931 -4.1756 -2.4586 -1.6138 -3.6884 -4.5469 -2.3645 -0.8031 1.7466 0.0382 -0.0557 3.8836 3.0919 4.0968 4.482 1.9317 0.8886 -2.6211 0.9045 -1.9077 1.4547 6.4427 5.9255 5.7901 1.7735 -2.7655 0.8502 0.1019 -0.8286 -0.4994 1.3111 -0.5646 -1.2079 0.7543 -1.2441 -0.4532 -0.6936 -1.0882 -0.3493 0.608 -0.0814 -0.591 0.1803 -0.1254 0.5511 -2.5676 0.2986 -0.5452 0.1814 0.8168 0.6081 0.5485 0.354 1.5265 0.625 1.7451 0.7709 -1.6162 -1.9333 1.0403 1.6284 -2.3316 -1.0801 -0.5188 -1.1975 -1.5955 -0.0396 1.241 -0.3068 0.7554 1.2778 -2.8506 -3.2484 0.3598 0.4376 -0.7941 -1.3102 0.122 0.8984 -3.7032 -0.2029 1.9054 0.2859 2.2936 1.0427 -0.251 1.495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C9200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.1859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18054225702674220189 10074138 170 18193252153462958306 10411042 1 18267300014256637435 1100329 8 18408885140403760633 11115154 58 17839983594992603991 11445158 3 15983120729620168418 11456790 92 18188499107570207523 11578080 2 17274836726437851186 11763715 3 17911782872401358110 12166972 35 17749941288663193438 12293681 160 17109352787495371965 12422481 6 18059296577503396003 12788726 201 18263658409790403079 12977781 61 17773607026536708438 13140716 1 18339361984754996025 133893 2 16660938789357769782 13540713 4 17988368053512102886 13540713 5 18041858271852930716 13692114 37 18270965618762063157 13782708 43 17846224337071908750 14028597 1 17968086521934175619 140371 6 18334577983703575370 14068700 675 18262788704851734530 14150022 121 18338784711428690336 14178342 30 18411982446851803534 14400156 260 18193862520441025857 14705955 166 18270949228713143026 15081414 286 17477513240097468597 15324884 4 17690314537361155971 15338160 23 18412537730832128384 15420108 30 17975410214251468393 15775530 1 17842861944161117006 15927050 60 18051130294064496363 15968369 153 18058157496141591588 16992752 21 18265622151212458182 18365409 1 18339634530953875221 18681886 176 17612349301427715644 19301679 30 18410857667890298818 20642791 13 18408881819983376698 21033648 29 17976520729886916456 21304303 172 18410854373649538227 2132832 1 18187082913968041654 21344244 78 18121770888233519266 21421861 104 18120663692740075050 22223350 30 18055935207306465214 23559900 14 17024862912408415078 23845131 108 17979631239200875681 23929065 36 18341602720574476569 244849 19 17274555213259765366 25147074 1 18041008366454838638 376196 1 17626659406449946565 3886686 26 18195244404388118386 394222 165 17462889469055288860 4058900 60 17767126397770760864 563151 97 17833816189444038485 653340 110 18412542081106562971 7226269 152 18336817650656220327 79837 15 18267308629955401593 9658208 31 18054240833933382534 9896288 288 18411693262768051610 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.59 11.77 6.35 1.62 12.28 5.57 -0.75 -6.79 5 -13.57 1.74 1.91 0 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1407.212 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 11 7 3 6 9 10 5 4 14 13 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.16 32 0.16 33 0.28 4 -0.51 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.81 50 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 0.05 60 0.15 7 -0.62 8 0.16 9 0.22 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 5 8 11 12 13 14 rings 6 7 26 29 30 31 32 rings 33 1 1 0 0 0 0 0 1 1