11250133 -OEChem-04252401183D 68 73 0 1 0 0 0 0 0999 V2000 3.3403 0.5985 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.0199 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -1.0892 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 -0.6953 2.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.4664 1.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 2.1380 4.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 3.4699 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 4.9982 -2.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -4.1393 2.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -5.1978 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 0.0776 -2.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 -2.6532 -3.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 0.8861 -0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2347 -0.4615 -0.3963 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0385 1.2142 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -0.2613 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3274 1.9826 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 0.7321 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 1.0518 2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 0.0862 1.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0906 -0.7593 1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1035 0.5527 3.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 1.7778 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 1.9944 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -1.5840 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 3.2239 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 1.8274 3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.2977 3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -1.2634 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 2.7871 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 4.2350 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -2.2656 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 4.0157 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -2.1130 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 -0.3548 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -2.6328 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -3.4805 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -3.3278 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -4.0116 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -0.8181 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -3.0962 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.1889 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 0.7659 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -1.1495 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 0.2128 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 0.9636 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -1.6275 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.2724 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 1.3353 3.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 2.9019 3.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.5318 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.6164 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 5.1891 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 -1.8517 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -1.6028 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -0.1335 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 0.7146 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -3.3516 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 2.9855 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 2.6778 5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.6562 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -3.7373 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 -4.1665 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 5.7788 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -3.6241 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -5.5299 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 0.9786 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 -3.6253 -3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 59 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 65 1 0 0 0 0 10 39 1 0 0 0 0 10 66 1 0 0 0 0 11 40 1 0 0 0 0 11 67 1 0 0 0 0 12 42 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 29 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 30 2 0 0 0 0 24 28 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 28 50 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 37 1 0 0 0 0 32 54 1 0 0 0 0 34 38 2 0 0 0 0 34 55 1 0 0 0 0 35 40 1 0 0 0 0 35 57 1 0 0 0 0 36 41 2 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0 M END > 11250133 > 1 > 9 13 39 29 14 4 17 37 21 31 5 24 25 26 10 32 1 36 40 6 23 28 34 33 12 20 2 18 38 15 3 16 27 41 22 7 11 19 8 30 35 > 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.08 41 -0.15 42 0.08 5 -0.53 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 > 4.6 > 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 16 17 23 rings 6 15 18 19 24 27 28 rings 6 17 23 26 30 31 33 rings 6 2 18 19 20 21 22 rings 6 25 32 34 37 38 39 rings 6 29 35 36 40 41 42 rings > 42 > 5 > 0 > 0 > 0 > 0 > 1 > 986 > 00ABA9D500000009 > 137.0972 > 101.581 > 10032420 55 17189541300148842462 10622 236 18342460331097132759 11135609 149 18186518804215129416 11135926 11 18118420646460291836 11285246 1 17241048686776371268 11377469 6 18123496919493523394 11578080 2 18341613668579165704 11582403 64 16593074873574483232 11763715 3 17917723404428605680 12166972 35 18341039770811661119 12633046 712 17822871804997711863 12655387 17 17346604089279271587 12977781 61 17698965627639485009 131258 38 17699539718611725214 13911987 19 16812416328604799396 14068700 675 18198892639318207903 14114206 34 17772493410858447017 14674994 50 17908701735191965757 14856354 85 16984905252123490418 15131766 46 18049182230733918521 15320294 125 17914357692373302971 15419009 47 18125422139312195965 17138139 8 17557446549461755980 19304671 126 17314486271840877629 19311894 1 17827618280720454157 19315092 285 18131058372737638568 19319366 153 17908729545210735010 20505436 4 17263628347907197856 20775530 9 18338809909621864618 21458453 9 16128076893810096290 24941158 1 17822866397269448252 25019877 29 17116082387295077524 25222932 49 17130698577366409292 312425 83 18042111206877383047 376196 1 16954774595514984133 4017518 198 16978165167559788527 44802255 64 17104266447407030228 44880168 125 17552369769728366326 4756261 7 14617085228155485239 504843 32 17179994211295098356 508180 173 17970613118181833277 5223283 242 17968367958408440095 57527293 21 18053394197870975214 57527295 17 17915745478032396635 59025328 239 18335415768613631476 5951187 136 17097462476132714253 6058803 2 18127718026253069697 613672 6 18040712520544423130 6677587 24 17322635993142949069 6691757 9 17547041932055381204 86090 222 16689073328696661723 > 793.91 12.15 6.4 4.16 9.12 1.06 2.67 15.95 -7.17 -11.22 -2.74 4.24 -2.97 -6.87 > 1788.431 > 411.7 > 2 5 10 $$$$