70789846 -OEChem-05032423443D 54 55 0 0 0 0 0 0 0999 V2000 -4.7328 -0.0831 -1.2850 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 1.9118 1.9244 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 1.1881 -1.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 -1.1662 -2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -1.2597 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -0.6496 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 0.3201 0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 0.3119 0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 -0.7589 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 -1.3271 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 0.5596 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -1.8778 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 0.3646 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 0.2241 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 -0.6148 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 -2.6606 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 1.0981 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 1.4817 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -0.7873 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 0.7161 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 -2.6090 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3689 0.8592 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 1.7277 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -0.5413 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 0.9690 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.7297 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 1.8738 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5700 -1.4957 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 -0.6083 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 -1.4657 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1096 0.3877 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 1.3275 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -2.5478 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -1.6274 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 -0.0213 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 1.2087 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 -3.4088 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5518 -3.0344 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -2.5640 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 1.3813 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8244 0.3546 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 1.9895 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 2.2862 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 -1.7754 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 0.7878 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7942 -3.5749 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -2.8000 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 -2.0604 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0875 0.0327 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6987 1.5992 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4105 1.3278 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 2.7250 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -1.3473 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 2.4955 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 5 15 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 7 45 1 0 0 0 0 8 25 1 0 0 0 0 8 26 2 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 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 27 54 1 0 0 0 0 M END > 70789846 > 1 > 1 27 69 28 64 3 31 59 45 25 35 60 13 71 43 26 63 29 46 58 24 55 74 70 11 53 65 32 66 5 36 44 22 68 73 39 48 42 49 16 72 61 67 40 18 17 30 51 7 15 12 57 37 62 52 2 34 10 20 14 56 33 6 38 21 41 19 47 4 50 54 8 23 9 > 27 1 1.45 12 0.36 13 0.36 14 -0.01 15 0.57 18 -0.15 19 -0.15 2 -0.08 20 0.05 23 -0.15 24 -0.15 25 0.17 26 0.44 27 -0.11 3 -0.65 4 -0.65 43 0.15 44 0.15 45 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.06 > 10 > 8 1 16 hydrophobe 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 25 26 27 rings 6 14 18 19 20 23 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382AD600000001 > 40.2044 > 40.615 > 10299344 5 18334581239040015050 11315621 246 16515686688942267739 11646440 116 17561082501819276090 12107183 9 17346886633053785033 12236239 1 16950278494931459092 12516196 113 17060333025066818992 12778500 126 12391524062109661198 1361 4 18260268542944841538 13631057 29 14635163369102555705 13685833 64 18131068234314865784 13782708 43 18411412917082389658 14251764 30 18187364341573407291 14528608 73 13695585542291113488 14617045 38 18060143133011412134 14856354 85 17894353294103500687 15021287 119 17561365110524973545 15131766 46 11238554204719376914 15183329 4 17917990577000715828 15352257 5 18259424126140271203 15361156 5 18342458183792482237 15461852 350 9799684905414443809 15537594 2 17775002375854353654 17093844 174 17346593072075825003 18335252 98 17967821591044361834 18608769 82 18334579074487716027 18927931 339 18202562887195171997 21130935 74 16845282878415870214 21150785 3 17240768406101352988 21267235 1 17918279740612503260 23016692 55 17560807636876420028 2303208 19 18335134323680319977 23198884 109 17023183799222524253 23522609 53 18128842852503082128 23559900 14 17987501762333631024 3004659 81 18201718453896729188 312425 54 14692569918891481942 335352 9 17846777404257738357 34797466 226 16950288412274657140 4098825 35 17967818270987104044 4149490 64 18040152925603759082 4325135 7 13479135696585647769 439807 62 18334857186736882682 44317340 157 17895197735760178940 504579 68 15647326464388955679 5104073 3 16844722187499176035 8863177 126 18339923847638976499 999808 66 18412831282586975115 > 530.8 22.01 2.23 1.81 6.13 0.92 0.34 8.17 1.36 0.14 -1.12 0.2 -0.13 -0.04 > 1063.192 > 315.6 > 2 5 10 $$$$