15639924 -OEChem-04242421253D 44 46 0 1 0 0 0 0 0999 V2000 2.6704 0.2511 1.9414 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 1.9966 -2.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -2.0858 -1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -2.4908 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.9767 1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 1.8560 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 2.9078 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 0.0999 -0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 1.1548 -0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5977 0.0492 0.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2527 0.2655 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2295 -0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9528 1.3338 -0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0251 1.2681 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 1.7192 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 -0.5982 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -1.7143 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 0.9888 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 0.8263 -0.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4434 -0.5327 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 1.9675 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -1.6039 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -0.6552 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 -2.8502 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -1.9016 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -2.9991 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.8494 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 0.2670 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 2.2292 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 1.7889 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 2.3999 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 2.0992 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 -0.6377 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 -0.1917 2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -1.6281 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 1.1524 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 0.8837 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -3.0560 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 -1.4973 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 0.1803 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -3.7051 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5433 -2.0188 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 2.6013 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -3.9698 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 15639924 > 0.8 > 7 87 77 24 58 92 79 65 11 53 40 21 56 76 26 75 82 50 13 38 85 20 4 73 12 89 84 93 91 37 49 9 5 81 6 60 67 63 31 66 78 80 55 64 90 32 10 15 51 48 74 61 86 28 25 45 29 44 22 47 70 41 59 1 19 14 71 39 83 54 62 17 68 35 57 42 16 46 36 88 72 52 27 18 43 2 69 34 8 23 3 30 33 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 00EEA57400000007 > 69.9134 > 66.332 > 11135609 12 18410584984705446019 11370993 144 17632584829331022403 11405975 8 18270680866034319776 11545043 162 18343018874249837640 11552529 35 16414058897452767143 11796584 16 18339073792359699034 12422481 6 18195274199077008403 12553582 1 18196940100636742183 12616971 3 16515683299748444440 12643181 29 18194405485632505366 12788726 201 18190755304844074105 13583140 156 17774990310869160488 13675066 3 18343863311917249789 13911882 115 18342180024562308850 14251751 18 18411133666671865859 14251751 93 18334857212749350843 15788980 27 18408882936347299896 17349148 13 18113898294826138098 17492 89 18337115652086739991 17844677 252 18342741818794929224 1813 80 17895194445450908575 19377110 9 18263934412910369361 193927 3 18187933923252057531 19958102 18 18262785269389010031 20626108 58 18041267846782901728 21315759 227 17896034506715957659 23559900 14 18272365335407821224 3004659 81 18114746039760968255 312423 11 18041290957949200045 32027 91 18054508007028447022 338550 245 18335708255680897063 339767 52 18336532898176123863 4015057 19 17774134874197230921 4073 2 18413105035644692658 44062 13 18260829267951436463 497634 4 12757444791418422837 508706 21 18408040710799671919 5104073 3 18342454820637527762 559249 180 18114734946261141809 633830 44 17168158822750615684 7970288 3 18049726510306508547 9709674 26 18261119620198422931 > 493.74 13.17 3.07 1.53 0.45 0.78 -0.18 4.84 -1.87 -3.07 0.61 1.23 -0.09 0.78 > 1043.869 > 278 > 2 5 10 $$$$