71219386 -OEChem-04192403353D 58 61 0 1 0 0 0 0 0999 V2000 -1.6651 4.8502 -0.3052 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 1.8059 2.0150 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.4343 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -1.5676 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -2.1727 2.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -3.4023 -1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 1.6569 -1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.9776 -0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9242 -1.0532 0.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0012 -1.5482 1.4146 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0262 -0.1098 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 1.1899 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -2.5507 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -1.1779 -1.1195 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5830 -2.2720 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -2.3875 -1.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6228 -0.7151 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -2.9486 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.7206 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 0.8902 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 0.5199 -1.7273 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8539 0.3264 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -0.6863 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 3.0599 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 1.4041 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 1.1708 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 3.5678 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 2.7408 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 -0.8685 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 0.9951 1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 -0.0261 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -0.7196 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -0.5796 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 0.1471 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 1.0307 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 1.9194 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -3.4705 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -2.8686 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9724 -0.3581 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 -2.9059 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3113 -1.9401 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -2.8832 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -2.1243 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -0.4932 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -1.5029 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 -3.3046 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5697 -3.8384 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -1.1550 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 0.7155 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.4733 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 3.7167 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.7646 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -4.1584 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.9685 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -1.6624 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 3.1354 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 1.7759 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -0.1655 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 50 1 0 0 0 0 6 16 1 0 0 0 0 6 53 1 0 0 0 0 7 21 1 0 0 0 0 7 57 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 M END > 71219386 > 1.4 > 3 23 27 20 61 39 11 10 96 77 28 82 24 50 52 57 72 89 99 90 60 43 87 8 19 42 73 98 18 32 71 2 44 15 12 45 33 97 4 54 49 21 69 30 6 7 16 92 63 75 74 55 94 51 66 100 1 26 84 65 64 83 86 46 70 53 31 62 34 91 35 67 37 47 79 40 13 76 80 25 78 48 17 95 41 88 59 85 36 68 9 29 56 14 81 38 5 93 58 22 > 38 1 -0.19 10 0.28 12 0.14 13 0.27 14 0.28 16 0.28 18 0.27 19 -0.14 2 -0.19 20 0.08 21 0.42 22 -0.14 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 -0.15 4 -0.36 48 0.36 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 6 -0.68 7 -0.68 8 -0.9 9 0.28 > 7.6 > 14 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 6 19 20 24 25 27 28 rings 6 22 23 26 29 30 31 rings 6 3 9 11 12 19 20 rings 6 4 14 17 21 22 23 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 043EB8BA00000003 > 85.217 > 71.111 > 10256941 240 17535725439647110060 10369192 42 17202760544229755336 10670039 82 18336001817169936630 10764073 3 17544735856449526906 10842077 115 17829602868784985813 11112241 14 17846778507853168057 11595378 159 17968101897383649346 12128747 34 18262792944501550578 12596602 18 17241042223309500866 12633257 1 17967538977495070822 12788726 201 18115322170705101341 12925494 130 17255689595251662097 13402501 40 18272929440190500280 13642711 20 17131542890827709162 13726171 33 18119278213774831652 14081887 123 18410300172807976949 14178342 30 18191305970547827820 14251764 38 18267858381083957906 14289585 56 14476701714441581656 14932701 244 15552163822671592694 14950920 106 17531800393889351810 150020 26 16380870843363564131 15297060 5 17981647876364053492 16067690 210 18187359952154280928 18393751 57 18128813229949760123 19309040 13 14762111997422692754 19315092 285 16371847546318541410 20764821 26 18197488739147547684 21591340 35 17044290870749516032 23559900 14 18194137230137338047 24771293 8 18343023303242159417 24941158 1 17058374674234760574 25019877 29 16771835604475313007 392239 28 18336543910256070945 469060 322 18057307573938119039 474144 1 17678474162365691428 4742675 86 18338780244034591551 508706 21 18264216807130900735 5895379 119 18189065222164620468 6004065 56 18268986652651271383 653340 110 18339081484393262565 6823239 73 18194706794704145332 7399639 24 18273218586401307927 > 589.09 11.94 4.36 2.18 7.77 2.35 0.24 2.62 6.97 -3.84 -0.94 2.2 -0.48 1.79 > 1272.37 > 323.1 > 2 5 10 $$$$