40572477 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 23 24 24 25 7 5 8 27 7 12 32 11 24 6 7 26 9 10 11 28 29 13 30 14 31 18 16 17 15 33 15 34 37 20 35 21 36 22 38 20 21 23 39 40 25 41 42 43 44 25 45 46 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 5 2 7 6 26 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 1.0492 -1.4212 1.9043 -3.6107 -0.3962 -0.7764 0.9174 -2.513 -0.3367 -1.5667 -3.5819 3.2155 -0.6872 -1.917 -1.4774 4.0565 3.6855 -4.4654 5.8373 5.3674 4.9963 -5.4415 7.2383 -4.5732 -5.5033 -0.2629 -1.0066 -2.9822 -2.1397 0.2811 -1.9119 1.6472 -0.3443 -2.529 3.7036 3.0966 -1.7494 -4.4094 6.0124 5.3515 -6.1528 7.276 7.634 7.9031 -4.5785 -6.2557 -0.4367 0.3185 0.1739 2.6133 -0.598 -2.0516 -0.2794 0.443 -3.0145 -2.427 1.3817 0.5562 -4.3529 -3.7654 -4.7283 0.9826 0.5123 0.9508 1.3209 1.3648 0.8945 1.8413 1.7311 3.4515 3.1175 -0.4163 1.2428 -0.5267 0.8228 -2.735 -1.7054 0.2411 -5.1028 -4.0586 1.0223 0.1964 -5.7705 -0.0472 1.697 0.8586 1.5415 2.8018 1.1784 1.5261 4.4343 3.8281 1.488 0.0692 -0.6152 -0.9451 -0.4396 -0.2466 0.2768 -0.8818 -1.155 0.8397 -0.3886 -0.3306 -0.977 1.0178 0.1094 -1.3587 0.982 0.5879 0.2386 -1.0741 1.2665 1.0209 0.5431 -0.4992 0.4719 -1.5144 0.1966 -1.0904 -1.842 -2.0042 1.5749 -1.5973 -1.6838 1.8658 -2.3861 1.8313 0.2486 1.0093 -1.8832 2.2932 1.7846 0.7672 1.4021 -0.3029 -0.9588 0.7942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026B163D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.4186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18189052161053347699 10369192 42 18411422787202488285 10411042 1 17689716784956328435 105312 117 18412546517696574620 10692045 39 18266732477309572122 11135609 201 18342460305670162417 11823591 26 18410284779624296781 12107183 9 18261943047919713946 12293681 160 17775284919771506017 12390115 104 18342183258545685849 12788726 201 17900274296503561838 13540713 4 18200614565476174774 13583140 156 17916582193622793654 13955234 65 17905616501960360715 15183329 4 14692569884015324105 15230672 131 18409172078980701726 15439362 3 18268710503022706894 15927050 60 18412543189156020910 17913733 40 18268444451294382723 18785283 64 18046907078539265411 19784866 34 18270396080033637841 21033648 29 18411146805029980788 21120745 212 17830465229661536679 21304303 172 18122908891886079503 21424621 283 18272937081090722960 21756936 100 18411694404759320893 22224240 67 18411424995226829825 23522609 53 17604444002514911996 23559900 14 17542506034119885213 23598288 3 18118695537030643398 249999 5 18122628254179617019 283562 15 18339915009556402991 3004659 81 11959721660288627556 3610482 184 17677630811878509700 3759504 43 18412545422527451767 4058900 60 18196381324953916745 4409770 3 18339922748528294359 5104073 3 18042953450291605008 5219985 13 18337107865363903509 59755656 520 18411132524379188110 6700243 42 17622204503393764286 77188 2 17330271083643999575 7808743 9 18408322211245161560 9981440 41 18335707092319461257 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 14.19 5.5 1.26 16.07 7.08 -0.03 -19.95 -2.25 -8.7 0.44 0.48 0.1 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1057.849 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 53 117 91 5 73 99 26 76 59 34 16 97 118 60 51 90 35 85 98 41 112 61 36 104 116 94 30 82 114 93 49 86 24 101 58 65 32 27 48 9 109 37 96 44 43 106 67 92 52 66 6 113 71 108 7 56 105 22 50 28 102 57 47 19 100 110 88 10 70 77 42 84 68 62 21 72 79 39 107 80 29 103 12 3 25 23 54 74 31 115 20 78 8 87 63 2 11 55 40 17 38 95 14 89 45 33 83 46 13 69 75 64 18 81 111 15 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 -0.15 11 0.17 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.16 25 -0.15 27 0.36 3 -0.55 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 45 0.15 46 0.15 5 0.47 6 -0.14 7 0.57 8 0.41 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 16 17 19 20 21 rings 6 4 11 18 22 24 25 rings 6 6 9 10 13 14 15 rings 25 1 1 0 0 0 0 0 1 2