189726 -OEChem-12061804013D 45 47 0 1 0 0 0 0 0999 V2000 4.7124 1.2533 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -3.2226 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 -0.1169 1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 -0.3214 -0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 0.5650 -0.6111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8413 -0.5741 0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4049 -0.4686 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 1.9299 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 -1.9512 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 0.3909 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 2.0745 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 0.9773 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 0.5136 -2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -0.9020 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -1.3636 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -0.8903 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -2.1079 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 1.4914 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -1.0530 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 1.3267 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 0.0561 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 2.5367 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -0.1439 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -0.4794 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 2.0653 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 2.7611 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -2.7395 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -2.1488 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 3.0382 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 2.0599 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 -0.4281 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.3107 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 0.6551 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -1.9422 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -0.2763 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2544 -0.8242 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -2.4252 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 -1.2583 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -1.0919 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 2.4962 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -2.0441 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 2.6348 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 3.4580 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 2.4743 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -0.2520 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 45 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 189726 > 0.6 > 1 2 > 21 1 -0.57 10 -0.14 11 0.06 12 0.45 16 0.09 17 0.42 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.09 22 0.14 23 0.63 3 -0.65 4 -0.57 40 0.15 41 0.15 45 0.5 5 0.14 7 0.06 9 0.06 > 1.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 3 7 14 15 hydrophobe 6 10 16 18 19 20 21 rings 6 5 6 7 8 11 12 rings 6 5 6 9 10 16 17 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0002E51E00000001 > 86.222 > 45.766 > 10366900 7 18040445368718661152 10646746 165 18338801117449406172 10967382 1 18410575097627134724 11370993 70 18411130316729223841 11578080 2 13181629711403672674 11796584 16 15502375625742236571 12011746 2 18335706018266511110 12236239 1 17676494921524191206 12251169 10 18335413604134541808 12403259 226 18337105657676756236 12403259 415 18341052934416684196 12403260 363 18410568483720533101 12507560 40 18413105044081964524 12592029 89 18408888403861955507 12633257 1 18266724948210595296 12892183 10 18186515484300407472 13140716 1 18191584366180465570 13224815 77 18410857642441176597 13544592 145 18201165369314440430 13583140 156 17168406238594159033 13675066 3 18040718086657942561 14178342 30 18122629353390655521 14223421 5 18194398896661633869 14341114 176 18334581243329720720 14341114 328 17775289365521320025 14787075 74 18059567027377808593 14790565 3 18336558148600470476 15042514 8 18192997234580735707 15196674 1 18410572847011783800 15536298 74 18342177765103062252 1601671 61 18263087609021367116 16945 1 18336537283606758550 17349148 13 18260266352405232719 17804303 29 18335143038195350188 17959699 21 12463577278726562859 1813 80 16660640727059242476 18186145 218 18130796624440132052 19591789 44 18266179426992010726 200 152 18342729716230937589 20028762 73 18273208716545564367 20261772 1 18410015454935993147 20510252 161 18272652324806223929 21033648 29 18342161259407256720 21267235 1 18409176488772007846 21637258 2 15574704747945011410 21756936 100 17626371687382838312 22149856 69 18198364978040041523 22182313 1 18189046516991261655 22854114 59 18411699885163951369 23184049 59 18333446551740873990 23402539 116 18270952561744842565 23559900 14 18200888356676517966 2748010 2 18121216476595876606 2838139 119 14835538359431535954 335352 9 18411138030738615630 350125 39 18408892814914726509 465052 167 17894641348210687675 5104073 3 18336264531371107561 58807428 26 18408882953506440658 59755656 215 18335705971301296335 633830 44 18059005077951723188 69090 78 18412823620512823743 7097593 13 18262506083492620064 9709674 26 18338241475026997559 > 449.85 9.45 2.53 1.18 5.19 0.38 -0.1 -1.32 3 -0.23 -0.07 -0.65 -0.02 0.16 > 975.905 > 245.7 > 2 5 10 $$$$