58835373 -OEChem-05042412173D 42 44 0 0 0 0 0 0 0999 V2000 -7.0906 -2.7925 -0.9303 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 -1.2547 0.8610 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3052 0.3416 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 0.3435 0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 0.9058 -0.5455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 0.1209 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 0.2691 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 0.0443 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.6353 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 0.5296 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 1.5529 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -1.0172 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 1.3331 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -0.9431 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 1.4072 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 1.3093 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 -1.1436 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -0.4532 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 1.2080 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4657 0.7076 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -0.9703 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6894 0.0801 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1633 -0.9432 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 1.8983 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 2.3384 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -0.5111 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -1.9956 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 2.2342 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.8380 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 2.3699 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 2.2475 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 0.9490 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -2.0497 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 2.1159 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2994 1.2420 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6947 -0.7269 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 -2.0609 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 -0.5318 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2576 1.0085 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8604 -0.2903 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2366 -1.1229 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 -0.5591 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 58835373 > 0.8 > 1 42 45 71 15 66 22 10 44 63 41 50 52 11 40 58 68 43 60 64 37 28 6 13 9 59 46 23 3 29 7 48 2 17 25 51 36 32 35 62 55 61 39 5 70 20 19 33 21 72 14 30 47 4 34 8 56 18 38 49 54 12 57 65 16 24 31 69 67 26 53 27 > 31 1 -0.19 10 0.23 11 0.37 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 -0.15 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 0.14 22 0.28 23 0.19 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 33 0.15 34 0.15 35 0.15 4 -0.87 5 -0.57 6 0.05 7 0.1 8 0.33 9 0.04 > 7 > 8 1 1 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 2 5 8 9 10 rings 6 6 7 12 13 14 15 rings 6 9 10 17 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0381C1AD00000001 > 62.8179 > 40.667 > 10066227 49 17988086569560498326 10100884 174 11094723807662714061 10299344 5 18411418410677766639 106641 1 17060331934166036552 11181472 205 13623799489213179502 11524674 6 15913325819491803247 11963148 33 18272925025471386527 12236239 1 18409169878780461688 12498461 61 18341886365080312778 12838862 33 17676761046504135184 13533116 47 18114742621341469538 13685833 64 13758356661136701976 14123256 10 18408604751837608393 14251764 18 18408325479651677985 14251764 46 18040156201545304376 14344974 204 15194139734861530637 14344974 52 18060139882480999300 14429380 56 17676204701614388028 14729087 3 13045939106353319191 15131766 46 15432317064482842718 15142383 8 14779265315403353598 15183329 4 18187077369592796315 15419008 47 15985099678825301089 15461852 350 18343025496931197983 15849732 13 17095246925505390183 16120349 18 18260831527816936388 18335252 114 17530684333599713972 18681886 176 18342730850091637417 21150785 3 18408040715215152739 21267235 1 18114191787791255656 21315759 40 18411985741007342945 21315763 28 18411419492630074288 21521721 280 11959721677441447828 21792961 116 15430025531820958942 22224240 67 18131067121950133898 23559900 14 18336265751194910960 23569943 247 17341554955016055326 3178227 256 13542464275894188093 335352 9 18186807972459514230 34797466 226 16630527354005789800 3545911 37 18041002817504810784 397830 11 16342840188042790059 4073 2 17095819805850279946 4325135 7 18409728452947951623 4339292 15 17203033167885219159 437795 160 18272357698834799498 5104073 3 18041569130655216864 54039377 194 18337392760384989935 5969126 39 17894906309618660789 59755656 520 17313104172344514675 > 473.28 25.44 1.95 0.97 16.05 0.82 -0.1 9.04 -6.73 3.48 -0.2 0.07 0.12 -2.38 > 973.856 > 276.7 > 2 5 10 $$$$