46505422 -OEChem-05072409413D 77 80 0 1 0 0 0 0 0999 V2000 1.6465 1.4719 1.9443 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 0.8206 -2.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -2.5724 0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 5.0631 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -2.5964 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 -3.4839 2.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 -0.2361 0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.1647 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 -0.9511 0.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 1.4202 -0.6364 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -1.8313 -1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 0.3870 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 0.7651 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -1.2990 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -0.4547 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -0.1580 -1.6672 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3641 0.1122 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8394 -1.9519 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 0.7414 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 1.0555 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -1.6148 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0642 -1.5749 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 2.3530 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -2.0703 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 2.1857 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 3.4310 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 3.0964 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 4.3418 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 4.1746 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -2.1138 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -2.7001 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 -1.8073 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -2.9798 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -2.0871 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 -2.6732 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 5.7016 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 6.0325 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 -2.9657 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9976 -2.8341 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0244 -2.3626 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 1.3749 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 0.5670 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 1.5176 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3975 1.2904 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 -0.9048 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -2.0842 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -0.5715 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -1.4635 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 0.1539 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1295 0.8862 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -0.2812 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5614 -2.4784 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2171 -2.7040 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -2.2773 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -1.7790 -2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8553 -0.8321 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4729 -2.3364 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8469 -2.0483 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 1.3365 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 3.6795 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -1.4083 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 2.9548 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 5.1952 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -2.9652 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -1.3493 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -3.4366 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -1.8309 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 6.6222 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 5.0506 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2974 6.5342 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7698 5.1227 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 6.6826 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1255 -3.9060 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1189 -2.2839 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8954 -1.2958 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9019 -2.8914 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0401 -2.5296 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 36 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 38 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 30 1 0 0 0 0 11 61 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 46505422 > 1.2 > 3 98 12 11 41 68 93 61 19 100 88 14 38 95 27 62 58 25 54 51 49 35 78 71 22 52 44 89 21 24 18 10 16 57 79 70 55 74 99 73 92 96 56 87 29 13 60 45 90 47 20 43 86 48 6 97 36 81 94 9 30 83 66 53 65 17 72 75 39 80 59 40 4 77 91 5 1 26 67 7 82 34 76 46 84 69 37 31 2 63 23 50 15 33 8 42 64 32 85 28 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 15 0.3 16 0.36 17 0.27 18 0.27 19 0.57 2 -0.57 20 0.5 21 0.06 22 0.27 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.09 36 0.28 38 0.63 39 0.28 4 -0.36 5 -0.43 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 8 -0.66 9 -0.81 > 14.8 > 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 16 19 20 rings 6 23 25 26 27 28 29 rings 6 30 31 32 33 34 35 rings 6 7 9 13 14 17 18 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02C59DCE00000003 > 124.7544 > 60.901 > 10985338 8 11886024634163233846 11456790 92 18187939430239057427 12539745 222 18040428880809002734 12977781 61 17914631466458263182 13540713 4 17987247625356510030 14400156 188 17971196073687712419 14725015 67 18339922714194501347 15064986 266 18342451514530957260 15131766 46 16053202545040773080 15320295 40 18201720704438727531 19301679 30 18409735058313104678 19611394 137 18413666911735698224 21639891 77 18272645732543322808 24893992 56 17968662756886510011 25269216 80 18334870399069473278 3552219 110 18113900524547583396 4073 2 18340480060054358222 513202 73 18341606058117558376 54728670 133 18343576318129590741 9896288 288 18338234868908250042 > 772.78 22.89 7.43 1.79 36 12.89 -0.37 -21.23 12.6 -20.15 3.01 -0.41 -0.08 0.64 > 1616.593 > 441.7 > 2 5 10 $$$$