345512 -OEChem-05072411493D 43 46 0 0 0 0 0 0 0999 V2000 -3.6075 -0.5340 -0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -3.3594 0.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -2.3353 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 1.4116 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 0.7584 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 0.3555 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 0.5191 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -0.9700 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -0.6010 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 1.9004 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 1.2276 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 1.7824 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -2.0760 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -0.0709 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -1.2126 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -1.8859 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 0.9424 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 0.7018 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 2.6615 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 2.2950 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -0.3006 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 2.0712 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 0.7753 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -4.0565 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 2.8493 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 2.6105 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 -2.7397 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2856 1.8786 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3812 0.1119 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8928 0.9450 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 0.5331 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 -0.1360 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0314 1.6244 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 3.4768 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 2.9545 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 2.5758 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 3.3217 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.3064 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 2.9118 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 0.6036 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -4.3545 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -4.9578 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -3.4462 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 345512 > 0.6 > 1 2 > 29 1 -0.36 10 -0.29 11 0.1 12 -0.18 13 0.08 14 0.09 15 0.4 16 -0.15 19 0.37 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.42 6 0.1 7 0.03 8 0.09 9 0.08 > 1.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 17 18 hydrophobe 6 1 5 7 9 10 12 rings 6 11 14 20 21 22 23 rings 6 4 6 8 11 14 15 rings 6 6 7 8 9 13 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000545A800000001 > 112.7641 > 45.761 > 10411042 1 17329428346599390323 10493431 412 18410579525701779449 10616163 171 18336828692341684207 10693767 8 17987510416603354734 10906281 52 18129119934223542452 10967382 1 18410291372029519122 1100329 8 18411132559155683858 11370993 70 18408318895588178100 11578080 2 13263837073571876324 12173636 292 18337667611192217532 12236239 1 17775004562013773257 12592029 89 18335703801736228506 12644460 14 18187082815225855634 12788726 201 17702954625501971977 12838862 33 18337652183759899820 13140716 1 18409730638274363922 13583140 156 16516229834094475041 138480 1 17833830469640266662 14787075 74 18341891896491112141 14790565 3 18411991251493198881 15196674 1 18337391638205613192 1601671 61 18408041810168393984 16087824 20 18050286170705488175 16945 1 18123178258827139282 19591789 44 18338517550796923723 20645477 70 18263636278161121271 20739085 24 18190481371160502945 20775438 99 16548011415601759039 21033650 10 17201392661370658872 21267235 1 18410581655984160304 21857420 4 12920902265231670877 22182313 1 18266483025076445446 23227448 37 18337954618255454532 2334 1 18410852174678783466 23558518 356 17612867510712036456 23559900 14 18123179117825983610 238 59 17684607036551237125 2748010 2 18410016532898872874 3084891 72 18342458140663175160 335352 9 18409448077546282814 34934 24 18339637945288883410 350125 39 18266746972845067547 3680242 22 18335417933624970760 394222 165 18114175307506005922 4280585 95 17478049354721627046 474 4 18411136909662311307 5104073 3 18335983172506038112 59755656 215 18411424978051982238 6138700 20 18266743476974167422 633830 44 18201444631934301965 7364860 26 18267303119064123527 7808743 9 18119810459460357416 81228 2 17614830138824880059 8272917 22 18268713818420811703 9709674 26 18269280234792616750 > 471.32 9.46 3.6 0.85 2.12 3.29 0.05 -5.86 -1.17 -1.24 -0.22 0.59 -0.1 -0.1 > 1051.425 > 251 > 2 5 10 $$$$