23823231 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 24 24 25 25 26 26 27 27 11 13 28 12 18 21 23 9 11 12 10 11 22 23 40 10 29 30 31 32 13 14 15 33 16 17 19 34 20 35 19 20 36 37 23 38 39 24 25 26 41 27 42 28 43 28 44 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 1 12 14 15 33 3 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 4.1298 -9.5057 6.967 -1.5225 -3.8461 6.6465 6.0769 -4.4567 7.9251 7.5634 5.6984 6.2609 4.7753 4.0599 2.5962 1.7718 2.0364 -0.1719 0.3877 0.6524 -2.3242 -5.7455 -3.627 -6.446 -6.315 -7.7161 -7.5852 -8.2857 8.5776 8.3815 7.8589 8.0574 4.5535 2.1945 2.6661 -0.2168 0.2219 -1.8443 -2.5404 -4.1128 -6.0137 -5.8347 -8.262 -8.0302 1.171 1.8841 -1.2951 -1.9444 -1.2118 0.9567 3.0988 -0.0732 1.5911 3.0387 1.8829 -0.3396 -0.3921 -1.5073 -1.6218 -1.4522 -1.8996 -1.8386 -1.5606 -2.0081 -1.1689 0.4265 -0.8263 1.1708 0.1751 1.6637 0.668 1.4121 1.1262 1.484 3.7184 3.3621 -2.4429 -1.2415 -2.0348 -1.4484 -2.2245 -0.2167 -1.7532 0.1546 1.374 -0.3915 2.243 0.473 -0.2905 -0.4495 0.5472 -0.2825 -1.2267 0.0402 -0.4688 0.7387 0.0541 -0.2859 -0.2599 0.2669 0.109 0.2609 0.1184 1.2307 -1.1287 -0.1511 1.0961 -1.2633 0.6072 0.4356 -0.0823 1.3848 -0.8127 1.0859 -1.1116 -0.1624 -0.6909 1.0426 0.5203 -1.2081 0.5139 2.2101 -2.0048 1.9912 -2.2372 0.8685 1.5083 1.6692 2.3612 -1.5978 1.8246 -2.0829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016B837F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603304843299649035 10280341 67 18200301234526634632 10533779 47 16515953784758368456 10554248 39 17774730757506119494 10816530 90 18343011221014359944 11421887 21 18201166485732312736 11973863 73 8214148491107414119 125118 31 18410012148048266304 12522641 24 17822284627413544546 12539765 74 18413394228509797470 13248334 5 18125162636571591631 13540713 5 15911381740240832827 13668630 136 12679452085348338087 13673619 4 9511463312017411867 13685833 64 9727630609520911187 13782708 43 9295289422055058867 13944108 23 18263650718707165612 14117953 113 17988652878926762054 14251757 52 18408885122490694705 14617042 71 18411986828584128305 15183329 4 17489873743014853328 15198563 99 14117526398574778219 15276724 80 18337387137333517173 15475509 35 10953735638706694198 1577012 14 18411697720875168918 15840311 113 18334860502514821902 16087824 20 18408605877668426428 16989713 51 17059201726729685975 16994733 274 18410852200269272114 17134984 74 12463575063135569412 1768 4 18411145740800829121 17686467 74 17968097543626676153 1818759 1 8286200578074440144 18335252 114 18202283594045756668 19301679 30 12468901071453198898 19841028 212 9871755680622613676 20691028 202 18340203115360984816 20715895 44 18342462564869964462 20721686 124 18271808974125189166 21033648 29 17240769523104255746 21298829 104 18411702118531504380 21344244 181 11671778277982747692 21521239 73 12175626174723994790 21585482 111 18263367057344252668 22224240 67 17530965770212154899 23522609 53 17273716269040342755 23524908 199 17917721172016198798 23576562 1 16916209122022440585 24771293 8 18113899402880351471 2838139 119 18408597072325307230 306946 40 17168413889075853789 312425 54 16950562220677067218 3383291 50 8935001460297572661 3633792 109 18131641080506290558 3711267 37 18342748373569527689 397638 26 16732704956489171281 397830 11 17968671513380094019 4073 2 18413392021540217487 4169191 19 18413109446861331809 4258327 124 18201721769553400839 4403749 210 18113903784649658059 45377200 153 12678594500881596725 465052 167 10737285749287164514 5047190 47 18059569256213823745 5104073 3 14780131782084900235 5470011 282 11815890167449853970 5718773 13 9223235134793321379 5911458 16 18344149189494304297 59682541 35 17603873304112758369 6328613 192 18413671322639951441 9689198 14 18040155127745432521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 540.25 29.79 2.95 1.12 28.71 1.21 -0.02 28.45 0.58 -4.26 0.32 1.26 -0.21 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 27 38 21 63 41 32 75 86 11 67 58 52 34 87 82 5 66 88 108 36 40 15 83 49 106 59 61 62 57 44 93 25 97 73 77 98 89 71 19 79 96 54 37 33 4 74 92 42 55 105 3 6 51 22 53 95 13 70 14 85 80 72 20 81 68 94 10 47 56 64 107 46 23 102 76 78 84 90 2 45 24 9 60 39 99 29 100 8 109 91 28 26 17 101 7 35 104 18 43 65 31 69 103 30 48 16 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.19 20 -0.15 21 0.34 22 0.12 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings 28 0 0 0 1 0 1 0 1 2