40622541 -OEChem-03282412193D 48 51 0 0 0 0 0 0 0999 V2000 -3.1478 -1.2018 1.4944 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 1.3203 -0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 -3.8776 1.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -2.3444 0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 -0.4321 -0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 -0.6795 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7748 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -0.7255 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 0.4511 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.9843 2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 2.1590 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 -1.0076 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 -0.5892 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 2.6528 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 1.7753 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 3.4210 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 0.5889 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -1.2108 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -0.3671 -2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 3.9151 1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 4.2992 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.9839 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -0.5675 -2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -2.7139 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 0.0927 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -0.0176 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 -1.0102 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -1.1204 -2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -1.6166 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.3933 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 -1.7593 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -2.6571 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 2.3689 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 2.4425 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 2.3475 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 3.7320 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 -1.5358 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -0.0414 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 4.5985 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 5.2810 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -1.1353 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -0.3959 -3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 0.5545 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 0.3583 -3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -1.3976 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.5933 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -2.4757 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -4.3620 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 3 48 1 0 0 0 0 4 24 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 9 30 1 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 40622541 > 1 > 1 31 43 30 67 32 47 68 28 50 15 91 59 25 55 76 72 39 18 90 70 52 37 12 53 57 62 9 2 71 27 36 19 54 17 86 89 63 87 16 20 58 80 85 77 29 11 26 4 13 41 46 83 61 21 23 69 60 22 73 65 88 74 75 42 79 66 82 10 56 14 48 45 38 6 51 5 44 84 34 64 7 8 33 81 78 3 40 49 24 35 > 44 1 -0.08 10 0.2 11 0.08 12 0.04 13 0.23 14 -0.15 15 0.42 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.57 6 -0.09 7 0.03 8 0.33 9 -0.18 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 24 anion 5 1 5 8 12 13 rings 6 12 13 18 19 22 23 rings 6 17 25 26 27 28 29 rings 6 7 11 14 16 20 21 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 026BD9CD00000001 > 85.589 > 45.803 > 10675989 125 18261391178486277464 10930396 42 18050249800858343856 11115154 58 18130495380652500729 11445158 3 16738103592704510021 11513181 2 17980488854329800766 11578080 2 11027164259320813327 11720765 8 18271518823039986397 12035759 4 18262800640380934984 12156800 1 17484776256789935557 12422481 6 17411666494870625713 12788726 201 18054503613218426225 13004483 165 17989488532547615100 13149001 5 18048320234295318418 133893 2 17097496380483287978 13782708 43 17897455114915970403 13911987 19 18188507855442395718 14114206 34 18046381628298610604 14251757 17 17677611024178582836 14429115 67 17561372785478174020 15163728 17 15936410018086562811 15420108 30 17476943254329143496 15775530 1 17326056646678396634 1813 80 17917713534430377877 21987440 362 16810617424028451636 23536364 44 18335698308916441301 2637199 183 15213289850697438205 3027735 51 18263652766408688770 3298306 158 17822285812059697834 3729539 64 18113621166140728578 463206 1 18340484572794154583 513532 50 17913738830292937797 6004065 56 18126839624036748568 613672 6 18342182206331601782 6438754 60 18411415115968449607 6669772 16 18049427429825204752 70251023 43 18202285784152173078 7399639 24 16607453307542592089 9925002 15 17687166609278887608 > 578.07 10.33 4.28 2.61 0.67 4.45 -0.36 -7.77 -8.9 0.63 2.25 -0.95 -1.16 -0.82 > 1253.073 > 316.7 > 2 5 10 $$$$