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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 64 65 66 67 68 -1.0147 -6.6703 -0.6788 -3.0943 -2.3528 -2.1424 -4.3955 -3.2727 -4.5979 -5.3076 -1.0193 -0.4452 -2.8366 -1.6109 -5.5106 -0.2932 0.7859 1.4763 2.7916 0.94 3.9509 2.6996 3.3007 4.2464 5.405 5.6885 6.8457 7.112 -3.3758 -2.1285 -4.1747 -4.9454 -2.8231 -3.4659 -4.3802 -6.2022 -5.6474 -3.6431 -3.2485 -2.1184 -2.419 -0.9307 -1.0236 -5.0117 -5.8091 1.1693 1.4802 3.718 4.8718 -7.2356 2.4698 1.9125 3.644 3.393 2.6224 4.2869 -0.0325 3.3507 4.4975 6.3097 5.1755 5.9279 4.7868 6.6168 7.7544 6.2319 7.3742 7.9433 -0.893 1.6303 0.4126 -0.0317 0.4541 -0.0247 0.7642 0.2938 1.0508 0.6302 -0.256 -0.8699 -0.6313 1.3644 0.8375 -0.2683 -1.5297 -1.5558 -2.2506 -0.9179 -1.307 -3.4325 -2.9179 -0.1105 0.7611 1.9687 2.805 4.024 -1.0832 1.5249 1.8247 0.4062 0.6962 -0.7712 2.1252 1.2426 -0.4103 0.0031 -1.6202 -0.7836 2.0501 1.2867 1.8222 1.147 -0.2119 -2.0031 -0.9113 -0.9314 -1.8962 1.482 -3.0795 -4.1392 -3.9862 -2.2005 -3.7152 -3.3754 0.2822 0.5145 -0.4593 0.1449 1.1111 1.6253 2.5886 3.1352 2.194 4.6733 3.7283 4.6067 -2.1541 2.1876 2.5309 -1.1673 0.0997 -2.3917 -1.3577 1.3284 1.15 -0.1393 0.2122 -0.91 -3.6244 -2.7821 2.3574 1.4148 -0.8128 0.3953 0.4911 1.5076 1.0067 1.5142 -0.8337 0.0885 0.5879 -0.3088 0.2393 -0.6295 -0.9937 -0.0039 -1.5265 -2.2339 2.2368 1.5143 1.0709 -0.3032 -0.0573 -4.0037 -3.3922 -4.4392 -3.0535 -3.639 -1.9804 3.2816 2.453 -1.7111 2.4508 2.0109 1.1153 2.9648 2.5258 1.2251 1.5704 -1.6553 -1.1614 -0.6897 3.2453 -0.0038 -0.9184 0.6625 1.6021 -1.3224 -0.3815 1.2593 0.2919 -0.6748 -1.6503 -0.2204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F067E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.3631 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.343 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15502640569769658568 10369192 42 18115594880239461012 10554248 39 17415551022423345005 10794284 68 17771636925507407655 10906281 52 16915961577972755531 11112241 14 17967802860280618452 11273773 42 18201440337109969636 11578080 2 18334867138150019954 12035758 1 17095249149934731896 12236239 1 17774714269247755362 12342043 65 17315928649848985027 12616971 3 18129368320550691322 12633257 1 14490461020542544854 13383665 225 16485871120863935865 13782708 43 16951970544585317402 14114211 68 16271660979309760759 14251764 75 18265055902793056320 14790565 3 16343422779002657267 14840074 17 17988647376261785641 15021287 119 18054221030209004258 15052358 14 14405191650838925472 15131766 46 18340193180738035324 15188451 53 13334732457658745200 15475509 8 14836414630911125595 15575132 122 17917717846826022073 15685185 35 18125163981681910072 18393751 57 17604151536051505120 20691028 202 18121223340830068680 20771845 171 17416974920024739999 21033648 29 17313094229125647124 21304303 64 18337110163361635504 21307412 95 13183029539845356156 21315764 119 16200164183631567172 21401589 2 17749942393049699128 23522609 53 17774736268302270305 23557571 272 16443638869611556299 23559900 14 15793692189189191002 23569914 2 17245222463202857412 23929065 36 15430301521971348749 244849 19 17386838409940375990 2838139 119 18188473745413089124 335352 9 15696864831285845239 38570 142 17989214771595593696 392239 28 16298390136708370773 397830 11 18188223068961205787 4058900 60 16413810193698685723 4258327 124 18272360976359063605 42767 28 15553906476442132140 474113 269 11819263503541709465 50009960 94 15359972515005317681 5104073 3 16879063036442713753 56638632 10 18191586561094046012 6034566 193 18337951320137257054 6608658 132 17632304466751504712 7399639 24 17603867767140797810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.62 15.21 3.2 2.83 12.12 0.31 -1.29 15.79 7.06 9.13 0.1 -5.35 0.47 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1154.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 10 17 11 3 21 9 6 12 5 16 19 20 8 4 13 18 1 14 7 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 11 -0.14 12 0.08 15 0.28 16 0.08 17 -0.15 18 -0.14 19 0.14 2 -0.68 20 -0.15 3 -0.53 46 0.15 47 0.15 5 0.14 50 0.4 57 0.45 6 0.28 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 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 donor 3 19 21 24 hydrophobe 3 19 22 23 hydrophobe 3 25 26 27 hydrophobe 3 6 13 14 hydrophobe 6 1 4 5 6 11 12 rings 6 11 12 16 17 18 20 rings 6 4 5 7 8 9 10 rings 28 4 4 0 0 0 0 2 1 3