4530306 -OEChem-04232404033D 59 62 0 0 0 0 0 0 0999 V2000 4.2746 0.7146 1.5490 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 3.7618 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -3.0715 0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -0.5275 -0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 1.7898 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -1.1529 0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.9819 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 -0.1618 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 -2.7168 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1636 -0.8372 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 -2.3514 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 0.1627 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 1.6771 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 2.1205 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 2.6426 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 0.2731 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 2.1550 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 0.7825 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 1.1978 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -1.9548 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 3.0537 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -1.8598 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.5781 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 -1.1964 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -0.0853 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -2.2054 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -1.7954 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 0.4278 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -1.2744 -2.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 -0.1647 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -2.3456 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -2.2313 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4380 0.9101 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6061 -0.4306 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -3.7990 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -2.4628 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9235 -0.4516 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2125 -0.5870 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3880 -2.7575 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5565 -2.8051 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -0.0960 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -0.1442 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 2.0683 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 2.1437 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 3.2068 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 1.6698 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 0.9065 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 0.1151 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -2.9266 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -1.5489 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 4.1258 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 3.3002 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -2.8442 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -1.2657 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -2.7001 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -2.6701 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 1.2967 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -1.7381 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9671 0.2408 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 4530306 > 1 > 5 25 11 74 56 105 89 91 50 63 26 38 64 69 80 45 8 28 79 85 22 52 99 90 102 10 98 101 71 67 13 49 87 93 54 53 55 15 86 23 51 35 36 44 43 42 88 29 33 70 2 57 14 47 95 77 40 58 94 3 31 41 97 59 32 7 61 66 100 84 39 83 76 19 60 62 108 4 37 104 24 103 9 106 96 48 27 78 18 46 73 17 30 12 81 82 65 21 1 34 6 107 72 68 16 20 75 92 > 33 1 -0.2 12 0.27 14 0.3 15 0.54 16 0.12 17 0.09 18 -0.15 19 0.1 2 -0.57 20 0.3 21 -0.15 22 0.54 23 -0.15 24 0.09 25 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 47 0.37 48 0.15 5 -0.73 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 0.27 8 0.27 > 8.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 16 17 18 19 21 23 rings 6 24 25 27 28 29 30 rings 6 4 7 8 9 10 11 rings 7 1 6 16 19 22 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0045208200000005 > 86.7847 > 40.614 > 10169797 241 18339916129867088778 10864689 126 18336257964962463415 11227688 84 18191039918693006850 11315621 136 18336265733877761637 117089 54 17772764770733905054 12422481 6 17275386512717197261 13103583 49 13901900107450668949 13383661 66 18201168723119811707 1361 87 17968663860513204899 13690498 29 18340488876725704477 14767858 380 18187655695280905972 14931854 50 18187358818878935063 15064986 96 17845670239452019223 15361156 5 18040439910854717565 15537594 2 18264493892936176665 15721738 202 17676494981616719511 17909252 39 18201722825651197026 19319366 153 17967806133078158610 20775530 9 18337378418876609557 21716022 299 18191322656865837373 22393880 68 18336254661673521005 25269216 80 16153707653253241043 2838139 119 15213019332308842172 329604 57 18335136475264009519 354706 132 17749678384971895327 3737641 26 18341325708459546581 404807 78 17096662074427748379 437795 70 18338526334037296723 439807 62 18334573508457662791 4435113 14 17987252052956037263 44880168 125 17418370273253108647 46194498 28 18272090538925615564 484989 97 18263091058022699338 59755656 215 18408039636894018739 6823239 73 18341321237039460497 6898599 12 17971754376702647869 8217 86 18411422803970498237 86090 222 18335412521533706777 > 594.55 17.2 3.87 1.81 19.87 1.4 0.09 -10.55 7.3 1.77 -0.73 -2.29 -0.84 1.94 > 1253.065 > 333.8 > 2 5 10 $$$$