59507631 -OEChem-04192401453D 58 62 0 0 0 0 0 0 0999 V2000 3.0194 -3.4919 -1.6489 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -0.9682 3.2463 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -1.6999 2.0207 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.4309 2.3455 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 5.2360 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 2.6261 -0.5901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 1.1034 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 0.3742 -0.9843 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.9188 -1.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -0.4808 -1.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -1.1940 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7480 -0.9090 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 3.7007 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 2.8537 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 5.0440 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 4.2419 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 1.3063 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.1807 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -1.2277 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -0.8875 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -0.3771 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 -0.6310 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -2.6337 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -0.3122 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -0.8101 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -0.7150 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -2.0738 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 -0.7260 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -1.6663 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -2.8948 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -0.9156 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3371 -1.5802 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 0.4781 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 -0.8510 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 1.2073 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 0.5427 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 3.6974 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 3.5679 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 2.1234 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 2.7713 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 5.8571 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 5.1187 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 4.3114 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 4.4608 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -2.9443 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -3.3119 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -2.7934 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -2.6670 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 -0.1166 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -1.0085 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -3.4665 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0622 -1.4901 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3293 -0.8520 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -2.6647 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 1.0189 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 -1.3681 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 2.2925 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 1.1105 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 9 48 1 0 0 0 0 10 24 1 0 0 0 0 10 28 2 0 0 0 0 11 27 2 0 0 0 0 11 29 1 0 0 0 0 12 28 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 59507631 > 1 > 1 62 44 16 59 53 55 8 43 27 10 49 57 36 50 35 56 33 41 20 11 61 52 19 14 28 60 17 21 7 31 47 63 38 26 24 58 46 6 51 13 23 15 37 42 32 3 12 39 30 29 25 5 45 40 2 18 9 22 54 48 34 4 > 46 1 -0.08 10 -0.62 11 -0.57 12 -0.9 13 0.37 14 0.37 15 0.28 16 0.28 17 0.72 18 0.31 19 -0.14 2 -0.34 20 0.41 22 -0.14 23 0.14 24 0.16 25 -0.15 26 1.16 27 0.46 28 0.41 29 0.17 3 -0.34 30 -0.11 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.34 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.4 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.62 8 -0.62 9 -0.58 > 7.2 > 11 1 12 donor 1 5 acceptor 1 9 donor 3 10 12 28 cation 3 9 11 27 cation 4 6 7 8 17 cation 5 1 11 27 29 30 rings 6 10 21 22 24 25 28 rings 6 31 32 33 34 35 36 rings 6 5 6 13 14 15 16 rings 6 7 8 17 18 19 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 038C03AF00000001 > 119.2844 > 55.823 > 10 15 18335415786310659822 10165383 225 17703502273288484298 10930396 42 18187908608862261498 11456790 92 18041573477309917097 11828532 37 17604722203787416523 12202916 173 18334850623647527027 12422481 6 18200608990270702288 12440605 4 17692251150493967522 12516196 113 18409449172103859047 12788726 201 18115860798290315715 13383665 225 11887414486408200323 13540713 4 17912080552437376102 13636023 51 17168992351459377748 13782708 43 17314812869702340755 14068700 686 18198339555432024166 14840074 17 18271528684542431924 15328829 1 17418091061818523543 15840311 113 17273717372630633515 15927050 60 17619630628583986868 16067690 210 18043805382249622344 17899979 19 18413105091358519720 17980427 23 17417821629982877175 1813 80 18129401323100175111 18365409 1 16629388320004561287 18393751 57 18059851770714790902 19611394 137 18261115218268732762 20642791 268 17916883351748962461 21049683 118 17104815725914843936 21703447 108 18123184602721539894 21781055 127 15647318703968302917 21792938 324 18265353732852750225 23559900 14 17096376193083123039 24771293 8 18131067147197445261 24771750 20 17973170817781686556 25019877 29 17203324520448265846 3380486 145 18411135844225559823 3383291 50 18113059342112428027 392239 28 18260832609621077042 394071 54 18272374200199026150 469060 322 18342736321679538146 5085150 59 16805324396664253203 5104073 3 18196370317211310114 6004065 56 18410012178187338527 613672 6 18334588922773775306 > 682.15 17.03 5.04 1.86 7.65 8.65 1.37 -8.93 8.1 2.99 -2.42 -1.15 -0.9 1.6 > 1491.848 > 374.6 > 2 5 10 $$$$