60193950 -OEChem-03282415453D 69 74 0 1 0 0 0 0 0999 V2000 -3.4067 -2.7638 1.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 0.1357 -2.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 5.2586 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -1.9366 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 -1.2347 -0.8346 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1465 2.3317 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -1.3535 1.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -1.0625 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.7250 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -1.4778 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -1.7511 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 0.4748 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.9820 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 0.2201 -1.0803 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9166 1.5322 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -2.4146 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -2.4789 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 2.6951 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 -1.6019 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 0.4620 -2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 -1.1759 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3176 -3.5956 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -1.5845 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -2.8862 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 1.6472 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 3.2618 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6487 3.9594 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -1.5150 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 2.9061 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 4.0437 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -2.5060 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -0.4432 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -2.3800 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -0.4093 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 6.3858 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -1.0784 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 -2.6659 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -2.2931 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 -0.6740 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -2.8376 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -1.6273 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 0.5937 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -2.6773 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 -2.6426 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -1.0005 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 1.5148 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -0.1256 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -0.6346 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 -0.4998 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -4.3968 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 -4.0573 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1444 -0.8194 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0958 -1.7569 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3996 -3.4703 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 -2.6873 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 0.7756 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 4.0187 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 2.7554 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 3.7228 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 4.8109 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 2.9875 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 0.3030 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 -3.3553 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 0.3467 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 -3.1261 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 0.4050 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 7.2658 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 6.5550 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 6.3094 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 62 1 0 0 0 0 3 30 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 33 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 60193950 > 1 > 1 4 15 9 20 7 8 16 21 14 6 3 12 13 18 17 10 2 5 11 19 > 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.68 20 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.16 34 0.16 35 0.28 4 -0.51 5 -0.81 56 0.15 6 0.05 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.16 9 0.22 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 17 21 22 23 24 rings 5 6 12 13 15 18 rings 6 15 18 25 27 29 30 rings 6 5 8 11 12 13 14 rings 6 7 28 31 32 33 34 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9E00000001 > 100.9352 > 66.153 > 10006869 2 18270397333810732116 10411042 1 18411134770906027203 10439779 11 18056765553850804849 1100329 8 18337390440421765377 11136131 41 17547562039276813113 11456790 92 18261121794728683707 11578080 2 17131277844053698866 12166972 35 17821722862385572174 12293681 160 17470766610605767804 12422481 6 17917419977795046731 12516196 113 18336540603147668602 12788726 201 18336561468177309519 13140716 1 18411981373147207849 13540713 5 18115043913423722108 13692114 37 18054510210515202005 13782708 43 17703797964391057446 14028597 1 17968089777371536995 140371 6 18409729517462063871 14068700 675 18334287686842524226 14150022 121 18338504280181604704 14400156 260 18266763392484278993 14705955 166 18270665503289633290 15081414 286 17838642280763652365 15324884 4 17416696735082857340 15400415 2 17330835725735862544 15775530 1 17627250960870371942 15927050 60 17762056540812202715 15968369 153 18130777980035053836 16992752 21 18410018758462182822 17980427 26 17404852043860946141 18365409 1 18194394490753565597 19301679 30 18411137991815722138 20642791 13 18336544898526226186 21304303 172 18410855421494828075 21304303 94 8141823710900401336 2132832 1 18187086161105664254 21344244 78 18337661035919261538 22223350 30 17840886078921325062 22889206 1 17478597366478021985 23559900 14 17241325927095442631 23845131 108 17691400811309284673 23929065 36 18341039714580959993 25147074 1 18041856038469910662 3004659 81 17749387100627983766 345986 75 18042381613112085443 3552219 110 18186806893884555630 376196 1 17266649565230855061 3886686 26 17835519324032900818 4015057 19 18120082034611622275 4058900 60 17396996020433059605 57527295 17 17971762326676244083 6004065 56 18194108840689191907 6086070 43 18194963170235596639 653340 110 18268708312114697203 79837 15 18051979117288630881 9658208 31 17838629855169713300 9896288 288 18267858390032959226 > 682.75 13.41 6.75 1.57 2.51 12.72 -0.68 -17.47 4.49 -7.88 2.31 2.14 -0.22 -1.59 > 1496.583 > 371.9 > 2 5 10 $$$$