60185313 -OEChem-04262407353D 69 73 0 1 0 0 0 0 0999 V2000 7.1234 0.2148 -1.5264 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -1.2149 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 3.3406 -0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -4.9301 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 1.1379 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.0439 0.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -2.2411 -0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 1.0936 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.3724 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 1.5120 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 1.3520 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 1.9810 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -0.9487 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -0.3141 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7097 2.3914 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 1.9946 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.3907 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -2.5412 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 -0.9537 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 2.8902 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 2.1399 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.4682 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -3.1534 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -3.7421 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 1.6980 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 2.1755 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.6618 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -3.7822 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 2.8897 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 1.4451 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 2.2433 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 0.7830 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.5812 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 0.8511 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -6.0444 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 1.0265 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 2.5907 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.7097 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 0.4241 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 1.6778 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 3.0178 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.4259 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 3.3965 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 2.3991 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 1.0986 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 2.8483 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -1.9055 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 -0.3007 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 3.1805 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 3.8452 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.6180 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -3.7846 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 -2.6016 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 -3.7647 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -4.5874 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 1.2340 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 0.9727 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 -2.7031 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -1.6247 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 3.3879 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 2.5724 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 3.6287 -2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 1.3812 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.8137 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 0.2135 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 1.6350 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -6.3823 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -5.8362 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -6.8692 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 19 1 0 0 0 0 2 59 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 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 34 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 60185313 > 1 > 2 47 48 3 15 12 32 36 28 42 14 38 46 19 50 51 25 40 23 8 17 43 4 27 20 30 5 10 37 35 24 22 29 45 52 18 16 34 9 41 11 44 21 49 26 33 13 6 39 7 31 1 > 39 1 -0.19 10 0.3 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.68 20 0.41 21 0.57 22 -0.15 23 0.26 24 -0.15 25 0.06 26 -0.14 27 -0.15 28 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.28 4 -0.36 5 -0.66 51 0.15 55 0.15 58 0.15 59 0.4 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 8 0.18 9 -0.18 > 7.6 > 12 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 5 7 9 13 17 18 rings 6 17 18 22 24 27 28 rings 6 26 30 31 32 33 34 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03965AE100000002 > 100.8057 > 61.071 > 10190108 129 18050860111369197171 10290309 65 18411709763568451670 11135926 11 18339929203494628649 11578080 2 17968652714676900285 1200032 147 18117275862031492481 12422481 6 17530959146981856604 14028597 1 17702968979714529667 140371 6 17693095167544261139 14117953 113 18193826056158048670 14508225 48 17548126732517301991 14713325 29 18114751520593165553 14790565 3 18411141363427171032 14950920 106 11238907091858939292 15001296 14 17975970183149511424 15082195 135 18196354954192303231 15297060 5 18201718449469913426 15439362 3 18119804708399207517 15927050 60 18343016684254717295 167882 2 18193552273135572629 17627616 140 18411139113160466858 19958102 18 18267298931502424892 21133410 230 17899448481577560074 21781051 124 17972891524854109715 22393880 68 18341885342007222876 22440779 20 16811547817492615058 23559900 14 18124022443060131763 23572383 38 17917714656213557132 3298306 158 18413385445195350060 3383291 50 18270688683481817410 350125 39 18411136974519253193 4017518 198 18412265017952789750 4058900 60 18113899321080813227 4394409 98 18409439281295050156 497634 4 15936688285007618257 5085150 59 18411689973223288674 508706 21 18196655314034725758 5265222 85 18264499558156471188 5385378 56 18339934701490708449 563151 248 17342965920592442379 59755656 215 18411416250472831369 9709674 26 17767971192384292032 9961470 85 18341601613222617858 > 680.46 12.38 6.27 1.69 8.91 10.37 0.08 -10.88 6.7 0.3 1.43 -0.51 -1.28 1.41 > 1476.244 > 376.2 > 2 5 10 $$$$