161309 -OEChem-05052421163D 83 89 0 1 0 0 0 0 0999 V2000 -2.7750 -0.3999 -1.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 1.8066 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 1.9865 2.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -1.3023 1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -1.3775 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -0.0128 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6634 1.2935 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -0.2498 -1.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 2.3827 -0.0819 N 0 0 1 0 0 0 0 0 0 0 0 0 8.7060 0.4447 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 0.5036 -1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4860 0.5062 -0.8818 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1536 0.3692 1.5671 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4539 1.1001 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -0.9865 -0.9442 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7346 2.0879 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 1.5532 -2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 1.3259 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -0.8273 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -0.8632 2.2177 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5585 -2.4441 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -1.5791 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 -0.4548 3.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -3.2074 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -2.5711 -2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -0.5083 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 0.3889 -0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2180 1.5746 0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7966 1.6355 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 -2.7866 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 0.0937 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -0.4136 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 2.3044 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 -0.7303 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7271 1.4173 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 0.0182 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 3.6628 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 -0.5819 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 1.6618 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 -2.1243 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 -1.9696 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -2.7268 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3722 -0.5151 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.8897 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 0.3730 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 1.9707 -2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6488 1.9898 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4160 3.1358 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2624 2.3017 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 0.6894 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 -1.5607 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -2.9356 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 0.4765 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 2.2661 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -0.9202 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -1.9439 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 0.2505 4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7026 -1.3343 4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 -0.0188 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -2.7820 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -4.2507 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 -3.2285 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -2.1058 -3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -3.6264 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -2.1142 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.6771 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.5192 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 2.2609 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 1.3714 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -3.4922 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1436 -2.4945 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9693 -3.3110 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -1.4258 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 2.5982 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 3.2137 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 4.2183 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 3.5290 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 4.3113 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 2.5810 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -2.7623 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7014 0.3239 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8924 -2.4449 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -3.8118 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 54 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 26 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 81 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 73 1 0 0 0 0 33 35 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 36 2 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 161309 > 1 > 1 10 3 7 4 2 6 9 5 8 > 40 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.36 15 0.64 16 0.3 18 0.57 19 0.57 2 -0.68 26 0.57 27 0.2 28 0.41 29 0.27 3 -0.57 31 -0.17 32 -0.29 33 0.18 34 0.03 35 -0.18 37 0.27 38 -0.15 39 -0.3 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 53 0.37 54 0.4 6 -0.66 7 -0.66 73 0.15 79 0.15 8 -0.73 80 0.15 81 0.27 82 0.15 83 0.15 9 -0.81 > 8 > 20 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 3 21 24 25 hydrophobe 5 1 6 12 15 19 rings 5 10 35 36 38 39 rings 5 7 11 14 16 17 rings 6 28 31 33 34 35 36 rings 6 34 36 38 40 41 42 rings 6 6 7 11 12 13 18 rings 6 9 27 28 29 31 32 rings > 42 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0002761D00000001 > 117.269 > 101.973 > 10319926 262 17240490208263699977 12107183 9 18272652338123239392 12128747 34 17749670662799986211 13692115 27 14492467727493921971 13782708 43 17821739359196752746 13811026 1 18333167267054949017 14117953 113 18059572444075816406 14856354 85 16081091472141569063 14904525 67 17022899094953102532 15021287 119 18334296508636349773 15183329 4 17561361781893546744 15352257 5 16877943819842639634 15361156 5 18187081802062395396 15448158 71 17272592533681232649 15461852 350 15841545293124421444 1577012 14 17489591147405157776 16112460 7 18273216387472237528 19302320 297 18200893798169019721 20511986 3 17988069098191979042 20721686 56 18408601444264852453 21033648 144 18335699400323288269 249057 25 17418370320123247013 249057 3 18272362079869772140 25269216 80 15792314642990346898 2838139 119 18060701693223842377 335507 130 11963385220605989136 394071 54 18201442424807038470 397830 11 18040722501826365554 4073 2 18188486995418955938 4144715 1 17604721108649908960 4169191 19 18131634478318221190 4918590 53 18409450293369534243 5028188 123 15791741784768945398 5104073 3 18130784624924246362 57527293 21 17751953378610934493 58083652 198 18341043048235392984 6009941 240 17676205753950083240 6086070 43 17274532248190971968 6371009 1 17846780680558299000 6691757 9 17275102846801185351 999808 66 18113623369664069080 > 810.09 24.96 3.28 2.17 28.2 0.27 -0.41 -2.81 -5.87 0.62 0.24 -6.5 0.62 1.73 > 1788.185 > 434.8 > 2 5 10 $$$$