65038881 -OEChem-03282413383D 39 39 0 0 0 0 0 0 0999 V2000 -0.5779 -3.3944 0.2187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.0867 1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 1.5092 -0.5657 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1934 2.7047 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 0.1524 -0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 1.5982 -0.2690 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7613 0.3442 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 1.1053 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -1.0480 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 1.1818 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 2.4948 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -1.9138 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.4571 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -0.5560 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.6842 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 0.4834 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -1.9257 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 0.4095 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -1.9998 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -0.8322 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 1.2023 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 0.5192 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -0.9228 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -1.6300 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 2.1409 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 0.6828 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 0.5388 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 3.1951 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 2.8995 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 2.4671 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -2.8934 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -1.4698 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -2.0807 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1107 2.0271 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 2.0546 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.5368 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 1.4421 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -2.9597 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -0.9280 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 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 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 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 M CHG 2 3 -1 6 1 M END > 65038881 > 0.8 > 1 2 5 6 4 3 > 18 1 -0.18 14 0.54 15 0.09 16 -0.15 17 0.18 18 0.13 19 -0.15 2 -0.57 20 -0.15 27 0.37 3 -0.52 37 0.15 38 0.15 39 0.15 4 -0.52 5 -0.73 6 0.91 7 0.3 > 7 > 9 1 11 hydrophobe 1 12 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 6 15 16 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03E06A2100000001 > 55.1733 > 45.753 > 10498660 4 18335413578270188917 10608611 8 18342451590474038944 10646746 165 18338507633933916616 10764073 3 17909791433747821288 11715629 250 18200023096306242184 12173636 292 18410282640778030319 12500047 106 18411702131695604294 12553582 1 17543918261410031211 12788726 201 17608091188829701755 14178342 30 18118951732082960082 16945 1 18121781891733925010 17134986 127 18263079920708413583 1741750 31 18408877447695470491 18186145 218 18262230036827167823 20361792 2 14548748330031326034 20510252 161 18342172323759462595 20645477 56 18410856590121350609 20645477 70 16917078810208397756 20671657 1 18122616155293778035 20671657 53 13183014129560012507 20871999 31 18341333396055159927 21524375 3 18263358110335634795 21864079 5 17095239207106463108 22393880 68 18201444731066819982 23366157 5 17971467399957077003 23557571 272 18269281329355136380 23559900 14 18202278100656075714 474 4 17458347484887832196 495365 180 17632001014473969266 5161694 15 18272377442662126958 6049 1 17986120835963629480 633830 44 17821731628276510478 7364860 26 18122897634317568659 7399639 24 17768243866524600858 7808743 9 18188213203368793116 81228 2 18045780349856520803 9709674 26 18271526506556767118 > 385.89 8.75 3.11 1.2 0.45 0.63 0.15 -4.44 -3.01 1.34 0.12 -1.32 -0.21 0.75 > 779.459 > 227.5 > 2 5 10 $$$$