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28 22 65 2 1 10 5 13 16 51 19 2 1 19 16 56 21 22 25 1 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 64 65 66 67 68 69 70 71 72 73 8.0473 -6.906 0.8687 2.1731 -0.0821 1.7076 0.2133 0.9565 3.3051 -1.4891 0.429 -0.2778 -1.5887 4.5403 3.6724 -2.5903 5.1521 6.3366 -3.9273 6.99 -5.0299 -6.4181 7.6098 6.0177 -4.9811 -7.325 -5.8748 -7.3027 -4.2265 2.5261 0.255 2.276 1.8374 -0.0009 -0.3813 1.8264 1.0718 2.9729 0.3895 -0.5641 1.1071 -0.0988 -0.3813 -1.8673 -2.3531 4.2723 5.3102 2.9243 4.5977 3.8563 -2.4325 4.399 5.4797 7.1044 6.0134 -4.0648 -6.3657 -6.8666 8.1692 6.854 8.3288 5.2119 6.5375 5.572 -8.3512 -5.4475 -5.914 8.4784 -7.8734 -7.7852 -4.2239 -3.6295 -5.9617 -2.5448 -0.9022 1.4921 0.6854 0.3345 -0.5828 -0.7488 2.5162 1.4103 0.8177 2.2253 2.5123 2.132 0.5137 2.7013 0.1615 -0.0945 -1.0033 0.6402 -1.7287 -0.0162 0.4941 -0.7582 -2.6751 -1.2837 -0.591 -2.3677 -1.8666 -1.4732 0.3676 -0.0769 -1.4594 -0.4965 -1.7509 -0.6143 2.3261 3.5338 1.703 1.556 2.673 3.0438 1.8014 3.4959 2.9336 2.0837 -0.2965 1.0994 3.4849 3.1174 2.5309 -0.8052 -0.6831 0.7066 -0.4152 -1.7569 1.5805 1.3371 0.8713 -1.299 -0.1434 -0.0949 -2.1374 -3.2853 -3.3774 -0.215 -2.7402 -3.228 -2.9979 -2.6571 -1.6724 -2.4301 -0.6861 -1.1292 -0.1733 -2.0754 0.251 0.4762 -0.1429 1.2218 0.8993 -0.9054 1.19 -0.3792 1.545 -1.8281 -1.127 1.4192 0.4537 0.0151 0.1507 0.4983 -0.2337 -0.6959 0.1608 -0.1558 -1.7035 -1.4011 0.8827 -0.7481 0.3324 0.0965 1.9766 -0.5151 -1.1089 0.8919 2.3067 0.5126 1.8103 -1.5434 -0.5149 2.1947 2.4102 1.4449 1.8041 -2.6464 -2.3019 -0.4331 -1.911 2.1087 1.9387 0.5751 0.8707 -0.6112 0.4727 -0.3785 -0.5193 1.0193 1.2299 -0.7569 -0.8562 0.7724 -2.4757 -2.2014 -1.2098 -1.9097 -2.1491 -0.6875 -0.8181 -0.6072 1.0122 -0.918 -0.4049 1.0626 2.4895 2.4258 -2.0629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509F9300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.8582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12679456508626771314 10076449 9 18343027684019039182 10319688 67 12535339091320204654 11393246 34 18410856542697544071 117089 54 17842850923866100102 12236239 1 18341890853299440321 13533116 47 17775563157265852904 13617811 41 17530683200276746228 13673619 4 18341894074255913024 13685833 64 18131632258490087554 13782708 43 18342735225850902324 14028597 1 14692579784083752990 14117953 113 18186791501281221703 14251764 30 18413672417803948610 14556957 393 15574720136248675334 14767858 380 16732986410043753498 14849402 71 10665235843209385839 14904525 67 10737822294045927191 14955137 171 18341331170977601608 15131766 46 16556190579400588280 15352257 5 18343585144377191070 15510800 12 18409175428311179651 16994733 274 11674880013063824276 2026 5 18271526399088022654 20554085 129 9367344812932818644 21130935 74 18199187463738726315 21267235 1 18186803604335251977 21315759 40 17131831001713527371 21424621 283 10015586107638935765 21585481 104 15213850502912155254 21682296 61 18342742896657335290 23522609 53 17241619303637559876 23559900 14 17969495099872638737 23569943 247 18196374719373986586 23576562 1 16443918305101300415 3004659 81 17168137975179781777 335352 9 17894343381461172629 4107672 100 17677328304014784581 4340502 62 16056883562844666261 437815 12 18411421712948500329 46194498 28 18333732421482349036 474113 269 17632852023968754869 504579 68 17095242518557630174 5104073 3 14763762244417254530 5265222 85 14201404897704123649 5385378 56 11959741455740024452 563151 248 16415473865664108598 59755656 215 18113896039794734578 9831232 110 18410855430665083142 9896288 288 17559403444015176281 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 22.5 2.96 1.61 2.61 0.32 -0.16 -21.11 -6.44 2.46 -0.57 0.33 0.07 2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1201.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 4 9 7 12 8 13 3 6 2 11 10 5 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 20 0.28 21 -0.14 22 0.14 25 -0.14 26 0.28 27 0.14 29 -0.3 5 0.14 51 0.15 56 0.15 68 0.4 71 0.15 72 0.15 73 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 23 24 hydrophobe 4 9 14 17 18 hydrophobe 5 3 4 5 6 7 rings 6 21 22 25 26 27 28 rings 6 3 5 8 10 12 13 rings 29 5 5 0 2 2 0 0 1 1