71267704 -OEChem-04232410263D 52 56 0 1 0 0 0 0 0999 V2000 -4.8824 0.1346 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -1.6946 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2399 -2.4962 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 1.7306 0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -0.4541 -1.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3788 -0.3381 -1.7402 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 1.3246 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 1.6969 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 2.3839 0.7639 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 1.0493 0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 -2.0154 -0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9505 -0.9305 -1.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7392 -1.9033 0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9875 -0.4003 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0859 0.3596 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 0.5530 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -0.9584 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 0.6089 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 1.5689 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 2.6670 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 2.6123 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 1.2838 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 2.2136 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -0.2287 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -0.8220 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 0.1441 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 -0.8982 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 -2.1483 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -2.2127 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 -2.8302 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -3.0122 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -1.2849 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1969 -2.4065 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8953 -0.2105 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 0.2882 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9194 -0.0053 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -1.8657 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2015 -2.3525 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -1.7737 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3647 2.1939 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 2.4891 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 3.6748 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 1.0885 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 3.4098 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 2.8117 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 2.8827 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 1.7150 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 0.0163 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 -0.4185 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2961 -2.6416 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6143 -2.7610 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -3.8533 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 71267704 > 1.2 > 1 49 67 59 90 39 24 32 94 25 63 88 54 73 33 75 14 12 56 13 74 23 7 30 96 47 36 8 80 6 34 15 48 71 82 3 70 29 86 97 61 35 62 44 93 17 20 22 64 16 99 58 76 41 87 92 57 89 11 2 79 72 66 85 95 45 40 43 60 31 19 65 83 53 5 46 26 78 77 38 68 91 18 81 52 42 21 10 98 100 51 9 50 69 28 27 84 55 37 4 > 41 1 -0.56 10 0.03 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 21 0.18 22 -0.33 23 0.47 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 43 0.4 46 0.15 47 0.27 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 9 23 cation 5 1 11 12 13 14 rings 5 10 22 24 25 26 rings 5 5 6 16 17 18 rings 6 24 25 27 28 29 30 rings 6 7 9 16 18 19 23 rings > 30 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 043F757800000001 > 70.4056 > 97.138 > 10533779 47 18116445907199200171 10838868 229 17842004282104926822 10939801 23 18059008510395541752 11387372 6 17823140189394692003 117089 54 18268155245736365238 11991303 11 16881307083783083956 12166972 35 17821449045836320670 12422481 6 17775574125726084125 12633257 1 15984810584908856852 12925494 130 17484529936389684556 13533116 47 18337391638564692620 1361 4 18116155652074614866 13782708 43 17821723957311958566 14211702 104 18411140229772212314 14347424 109 18343862238634835864 14400156 162 18187375333434098011 14528608 73 8286206054447788780 14739800 52 13397813574264145695 14767858 380 11818993006606680737 15183329 4 18060144279614978621 15352257 5 18040436624318629978 15721738 202 18202844358161485874 15728490 83 18192710043155658394 16120349 21 18270688554041772428 1979834 28 17489875929902495062 20058555 10 10015592700509193843 208703 8 18118109291977007850 21344244 181 17531248408507526106 21792934 111 17988645134404420805 21814621 53 18113897199931964873 2303208 19 17530677740613638333 23522609 53 18117870813100492869 23559900 14 18261668294160775445 23569914 2 12964886230867852410 23569943 247 17749379317914778675 2748736 6 10447926157571769146 2838139 119 10879731856894139979 3004659 81 18271535281512517908 3383291 50 18408600370629056626 3472631 163 8358254865557210360 34797466 226 16226329338608899276 3680242 22 18341897406997404710 3886686 26 17480029588274103366 4435113 14 17750251342437038978 4461854 278 17989486343148737294 474113 269 18201709674719923735 5104073 3 18131071537071344512 513202 73 18259985955444760037 6695519 79 17109910248786881880 7237137 82 11314312780296585953 7970288 3 18262794061330028322 > 564.02 20.65 3.14 1.44 6.09 0.16 -0.06 -13.85 7.3 1.9 0.62 -0.1 -0.35 -1.02 > 1243.154 > 299.4 > 2 5 10 $$$$