122801 -OEChem-12061804013D 68 73 0 1 0 0 0 0 0999 V2000 1.5575 2.3603 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 2.8580 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 1.4839 2.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -1.8626 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -2.9835 1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 3.5258 1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 0.9578 -0.4229 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2282 0.6429 -0.7875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3984 0.0626 -0.9123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6854 1.6001 0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4654 -0.8877 -0.4662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9638 -1.3916 -0.6047 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6560 0.5040 -0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0058 -1.4123 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 1.4772 0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5987 -1.7619 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8543 -0.4664 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0701 1.2029 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 1.0143 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 1.0182 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 0.3056 -2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -0.9228 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.4667 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -2.8057 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -0.5505 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.4335 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -3.2742 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 -0.2401 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 -0.5912 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -1.4229 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -0.8560 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 3.6819 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -2.2018 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 4.8356 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 1.7793 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 -0.9976 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 1.3131 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -1.6431 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.0795 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 1.3899 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -1.6687 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -2.8228 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.5492 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 1.2143 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 1.6025 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 1.2210 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 1.9303 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 0.2390 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -0.0755 -3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8644 1.3741 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -0.1960 -2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -2.1496 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 -0.5013 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -1.8540 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -3.5204 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -4.3069 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9355 -0.6156 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -0.4372 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 0.8435 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -0.8655 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 0.4781 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -1.1401 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -1.4860 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 -0.4726 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 -2.9995 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 4.4673 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 5.4086 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 5.4917 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 32 1 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 26 2 0 0 0 0 6 32 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 33 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 122801 > 0.8 > 1 12 3 10 4 2 11 8 6 9 7 5 > 30 1 -0.3 10 0.05 12 0.14 13 0.24 15 0.28 18 0.51 2 -0.43 22 0.06 24 -0.29 25 -0.18 26 0.49 27 -0.14 3 -0.57 30 -0.15 31 -0.01 32 0.66 33 -0.01 34 0.06 35 0.1 4 -0.28 5 -0.57 55 0.15 56 0.15 6 -0.57 63 0.15 64 0.15 65 0.15 7 -0.04 8 0.09 9 0.09 > 4.4 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 22 28 29 hydrophobe 5 4 25 30 31 33 rings 6 1 7 9 10 13 18 rings 6 12 17 22 24 26 27 rings 6 7 8 9 11 14 16 rings 6 8 11 12 15 17 19 rings > 34 > 6 > 3 > 0 > 0 > 0 > 1 > 3 > 0001DFB100000001 > 124.3082 > 55.941 > 10319926 262 18270108025409441514 10928967 22 17386270112541993778 11115154 58 14996272648603072823 11456790 92 18337687395040834571 12166972 35 17822294638449190735 12422481 6 17775569744938718918 12553582 1 18197221558212128589 12633046 712 18044372962367796639 12633257 1 17417811794175758710 12788726 201 18264226805725166260 13009979 54 18260276264947113628 131258 38 17612029682678091379 13140716 1 18270122443060713807 13383661 66 15793171205038992785 13726171 33 18128841715159551136 13782708 43 17846501443475788502 14178342 30 18338522911069239556 14341114 176 18410012178023593978 14790565 3 17329992911202149492 14955137 171 18264492969739708619 15131766 46 15982543468920269408 15230672 131 17759243995260117702 15775530 1 17914069594103360893 15927050 60 17835798599901505343 1813 80 17458617981917377070 19319366 153 17468778723388524221 22182313 1 17559967519571230398 22393880 68 8285901468362801974 23559900 14 18335134353491922156 23569943 247 14834437555224579284 3380486 145 18054767727847435365 350125 39 18342741797494198284 3886686 26 17832988243538354714 392239 28 18343589533870125875 4409770 3 18261669269508794005 463206 1 18115592702227241283 484985 159 18115860819965722355 508706 21 18270123396337660484 5104073 3 18272374216898945578 57527293 21 17631452439364696191 59755656 520 18047179766113323549 7097593 13 17836645601801315847 7970288 3 18260831552463387074 79837 15 17982174417933090609 9896288 288 18267870475601243251 > 664.49 11.95 4.31 1.73 9.05 3.82 -0.35 -9.04 4.71 -4.85 0.91 0.38 0.09 0.11 > 1457.511 > 359.1 > 2 5 10 $$$$