48194 -OEChem-05211300103D 53 55 0 0 0 0 0 0 0999 V2000 -5.8170 0.5668 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 1.9341 -1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -0.0099 -2.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -0.3748 0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.0775 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 0.0957 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -0.6284 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 1.0614 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 -1.1239 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 -1.5609 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 0.6609 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 0.5817 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 1.2996 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -0.8338 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -2.4264 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 0.6678 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.9126 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 1.2550 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -3.7595 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 1.3299 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -3.2458 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 1.9171 2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -4.1692 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 1.9545 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 2.6652 -2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 4.1331 -2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 1.1735 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -0.2380 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -0.3007 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -1.7066 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 1.4505 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 1.6502 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -2.2007 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2835 -0.8390 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 1.0160 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 2.3612 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -1.3431 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 -1.1901 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -2.1403 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 0.2270 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -1.2253 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 1.2741 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -4.4776 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 1.3669 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -3.5646 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 2.4057 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -5.2066 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 2.4722 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 2.2946 -3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 2.5298 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 4.2820 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 4.5134 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 4.7231 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 48194 > 1 > 1 21 22 19 14 24 25 17 16 12 15 8 18 3 6 4 7 11 9 2 5 23 13 10 20 > 34 1 -0.56 10 -0.14 11 -0.14 12 0.66 13 0.28 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.35 7 0.27 8 0.27 9 0.27 > 9.2 > 6 1 1 acceptor 1 3 acceptor 1 4 cation 6 1 4 8 9 13 14 rings 6 10 15 17 19 21 23 rings 6 11 16 18 20 22 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000BC4200000001 > 83.9924 > 30.446 > 10165383 225 18340768238989922688 10764073 3 18338780240114813570 11443803 9 17246700421388191332 11578080 2 18119526535782576196 11582403 64 16915652794818639498 12058002 1 18115613494385168672 12930653 34 18128812126538752019 13533116 47 18271806784007404243 13583140 156 18131059425479457349 14178342 30 18337669840702626603 14863182 85 18338804519248055807 15775530 1 17903331742177177876 15927050 60 17986662865781016582 17980427 23 17971461051657049589 17980427 26 17559649885307467960 18681886 176 18117569645571544452 20567600 347 18269829968615301435 20600515 1 17022905622806908104 20723712 36 18261670492851871172 20739085 24 18334008393650742218 21033648 29 18127685144189154448 21421861 104 18199470974002492907 21756936 100 17484500576267881376 22149856 69 18194988416644213411 22182313 1 18042955485567630197 229495 10 18126546943500977452 23419403 2 18052241909062301084 23558518 356 17124203852654959928 23559900 14 18334868186617690875 25222932 49 17345179203444761975 3552219 110 17836394574180764678 376196 1 16485274273925690936 5104073 3 18272379629660408827 5895379 119 18337689533207274429 633830 44 17702653496833658576 6442390 28 18199177563422137162 7364860 26 18130507439918491147 9999458 23 18060135483453280440 > 512.48 8.13 4.56 2.42 16.39 2.64 -0.69 -1.56 4.38 -4.56 -1.98 -2.1 -2.66 1.16 > 1086.558 > 284 > 2 5 10 $$$$