70181222 -OEChem-05072415023D 44 46 0 0 0 0 0 0 0999 V2000 2.5015 2.0718 0.9073 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 1.7286 1.1605 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 0.5022 -1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -3.2986 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 -1.2509 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 0.1253 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 0.7722 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 1.6232 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 1.3443 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 1.0553 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 0.4554 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -0.7472 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -2.0131 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 1.6289 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6084 -0.7764 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 1.2056 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3041 0.4026 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 -0.3471 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8006 1.6000 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3614 0.3973 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 0.0511 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -1.4885 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -2.1148 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0420 -1.0830 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0973 -1.8442 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -0.2566 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.7015 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 1.6581 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 2.6513 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.4162 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 2.3481 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 1.0322 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 0.0311 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -2.0966 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -2.8797 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.5718 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0593 -1.7047 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3876 2.5134 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 0.3748 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4065 0.6406 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 -2.0904 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0892 -1.3726 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 -2.7230 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 -3.3641 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 23 2 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 70181222 > 1.2 > 1 38 73 25 95 90 19 40 96 60 48 23 65 55 4 64 94 58 14 87 18 31 13 75 15 63 2 45 17 81 39 32 5 30 53 83 97 9 51 85 76 44 41 22 7 10 52 50 33 47 70 79 89 88 59 46 77 57 72 42 49 36 54 3 56 92 84 24 91 74 37 20 16 26 71 67 78 6 29 43 61 35 69 66 80 86 93 34 28 82 12 68 62 8 27 11 21 > 32 1 -0.29 10 0.23 11 0.08 12 -0.14 13 0.2 14 -0.15 15 -0.15 16 0.43 17 0.04 18 0.23 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.57 9 0.28 > 9 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 23 anion 4 1 7 8 10 hydrophobe 5 2 6 16 17 18 rings 6 11 12 14 15 19 20 rings 6 17 18 21 22 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042EE16600000001 > 52.4851 > 45.802 > 10 15 9871743590416002796 10299344 5 17894630344335572452 10369192 42 12468355743655511489 10391435 84 18340763836626942960 10674148 151 18333167254460678785 11273773 46 18341615863285568374 11315181 36 17917993888874441601 11524674 6 18059852887590417311 11991303 11 13551480288396103800 12643181 29 18334292076225078770 13685833 64 18273213080600951964 13751561 76 17632027356004827622 13885169 127 18341895156218679297 13914758 101 16773523192036521617 14202776 33 15936961934564440045 14344974 204 18196655318557339143 14420673 8 18409449206964367309 14444916 359 18187369818327194787 14617045 38 18113615677351443747 14767858 380 15068620478907668468 14856354 85 15719397256961358083 15183329 4 16153425060556313938 15230672 131 18261103033224922411 15348495 7 18199180861962821345 15352257 5 18410573994195248310 15419008 91 18264747957421840796 15537594 2 17095513011735631353 1577012 14 14273728500388775700 20281389 69 9439405731391490660 21150785 3 14201119006994675052 21267235 1 17989207015612806708 21365058 27 15430038747271942585 21623969 137 17918277550216093110 23035841 295 18114177536261923657 23081809 10 15502643871877595660 23559900 14 18339354283741991241 249057 3 18040152924870665629 25122255 55 18411425024848203190 3004659 81 18113053852996114172 3383291 50 18114747144232754315 4073 2 18335982068831278776 437815 12 18342457053762623520 439807 62 18409730622064918774 5470011 282 18261118457438367662 59755656 215 18334574620564133058 > 499.6 26.78 2.57 1.07 14.96 1.14 -0.14 5.42 1.96 -0.62 -0.48 0.02 0.17 3.13 > 1033.368 > 286.1 > 2 5 10 $$$$