44457803 -OEChem-04262423333D 55 58 0 1 0 0 0 0 0999 V2000 -2.3225 2.0357 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5182 -1.7845 -0.0372 N 0 0 1 0 0 0 0 0 0 0 0 0 5.2828 -0.2686 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 1.2109 0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -1.0955 -0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7460 0.4217 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -1.8727 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -0.9750 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 0.3408 0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2152 -1.0833 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 1.1479 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 1.0462 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 0.3168 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -3.1117 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 0.8187 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 1.2723 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -1.4273 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -4.0039 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5213 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 2.1847 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 3.0243 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 -5.3947 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 2.0604 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 0.2906 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 1.4042 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 0.9208 2.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -1.1355 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -2.8347 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -2.0713 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 -1.5109 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.7773 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9355 0.1492 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 2.0864 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -3.0435 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -3.6274 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -2.3811 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 -4.0926 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -3.5843 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 3.2193 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -0.2240 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 2.5833 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 4.0953 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -5.3493 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 -5.8842 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -6.0197 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 3.0001 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7803 2.3082 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.6453 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 0.0109 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5569 2.0653 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 0.4634 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 1.1794 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 0.2067 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 1.7999 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 1.2479 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 44457803 > 0.8 > 1 15 10 14 6 12 13 2 5 8 16 3 7 4 9 11 > 27 1 -0.57 10 -0.18 11 0.03 12 -0.29 14 0.27 15 -0.15 16 0.57 17 -0.3 19 -0.15 2 -0.81 20 -0.15 21 -0.15 23 0.3 24 0.3 3 0.03 33 0.15 36 0.15 39 0.15 4 -0.66 40 0.27 41 0.15 42 0.15 5 0.41 6 -0.17 7 0.18 8 0.27 9 0.2 > 6.8 > 9 1 1 acceptor 1 2 cation 1 22 hydrophobe 1 3 cation 1 3 donor 5 3 10 13 15 17 rings 6 11 13 15 19 20 21 rings 6 2 5 6 8 9 12 rings 6 5 6 7 10 11 13 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 02A65F4B00000001 > 55.7334 > 45.916 > 10050765 1 18266456693559764316 10616163 171 18196092372745033574 1100329 8 18410851054135554418 11045977 3 17822298946179861329 11552529 35 18055082213805691275 11578080 2 17415551271388718506 12236239 1 17632287931084936773 12633257 1 18409721859956991118 12788726 201 17903059372194200619 13140716 1 18340198704845991712 13540713 5 18116985784297551826 13583140 156 17458336421025574057 138480 1 17546445574848708039 14178342 30 18050833705593132928 14790565 3 18411135814567035141 15196674 1 18410572911689357924 16728300 4 16956729149479831802 17138139 8 17629165408778463567 17492 89 18267019656351472270 19591789 44 18410293627156641187 20028762 73 18200581489431770911 20739085 24 17979657653302292376 21033648 144 18341042038512234292 21033648 29 18339346488213026592 21033650 10 16772699657569354896 21307412 95 17986695705121945022 23227448 37 18338797917872525806 23558518 356 18044935916431230634 23559900 14 18261955128818458162 23569917 315 18272931583786259591 23598288 3 18057885942861198902 335352 9 18410570661759322572 350125 39 18267588081490689203 474 4 18342456989511621963 5104073 3 18267860761234195464 7164475 11 18049721021052597286 7832392 63 18410569626550878028 9709674 26 18342177812696369110 > 514.26 11.12 4.71 1.14 2.09 7.34 0.53 -8.01 0.37 1.99 -1.01 2.09 -0.44 -0.19 > 1105.507 > 284.5 > 2 5 10 $$$$