70502574 -OEChem-04182402083D 44 46 0 0 0 0 0 0 0999 V2000 -1.9035 1.8747 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.8745 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 3.7603 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -3.7601 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.1206 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -0.1207 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.4235 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 0.4238 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -1.3986 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 1.3990 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.0110 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.0106 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.8044 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 0.8047 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 2.7552 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -2.7547 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -2.1570 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.1572 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 3.1303 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 -3.1301 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 -0.2818 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 0.2813 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 0.9397 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0371 -0.9405 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9251 1.2314 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9243 -1.2325 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -2.5141 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 2.5142 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 4.1814 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -4.1812 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 1.1067 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.1067 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4047 -0.8949 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -0.8605 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 0.8942 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 0.8600 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 3.4029 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -3.4027 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9447 1.6187 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 -1.6194 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5279 2.1306 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0661 0.5863 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5269 -2.1319 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 -0.5876 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 70502574 > 0.8 > 1 5 7 3 2 6 4 > 40 1 -0.57 10 0.09 11 0.4 12 0.4 13 0.1 14 0.1 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.51 22 0.51 23 -0.29 24 -0.29 25 -0.3 26 -0.3 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.4 32 0.4 37 0.45 38 0.45 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 -0.87 7 0.09 8 0.09 9 0.09 > 6 > 13 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 26 hydrophobe 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 7 8 9 10 11 12 rings 6 7 9 13 16 17 20 rings 6 8 10 14 15 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 90 > 0433C8AE00000001 > 100.5333 > 66.012 > 10050765 1 18194965381357075055 10411042 1 18338232795035411238 10693767 8 17409629383488481663 10906281 52 18269855201442130948 10967382 1 18410856559671451191 1100329 8 18410855503077834873 11578080 2 17201064048815911233 12107183 9 18410573993741386123 12553582 1 18336248099205904066 12838862 33 18338780243966265769 13140716 1 18266741457463279803 138480 1 18050569535076632815 13862211 1 18410852166204880398 14117953 113 18411982420934222549 14394314 77 18408597081168319640 14790565 3 18410582785993952861 15042514 8 18338231541279117416 15099037 51 18410575106259325863 15196674 1 18266459986781536325 15442244 35 18194965368894114358 1601671 61 18409730660223674277 16087824 20 18337674096962768341 16728300 4 17534600639678825298 17492 89 17977383068656206594 19591789 44 18337672022044352924 20028762 73 18201716271394135711 20642791 13 17986962855596550468 20832881 197 18335139812775391128 21033648 29 17631712972903980130 21267235 1 18409173186195371276 21279426 13 18410574015216222677 22311459 1 18410573959392209910 23366157 5 17754731960147620780 23402539 116 18271801345708389078 23558518 356 17901387019730276099 23559900 14 18269550701747321376 23569917 315 18341334474551874639 24893992 56 18410858772761185763 3004659 81 18259988189465511926 3178227 256 18335997401964758993 335352 9 18410856576819659223 350125 39 18409450275731118820 3680242 22 18335700524718353642 4093350 32 16988286352529728287 474 4 18412829088744468571 5104073 3 18266741461758247753 59755656 215 18338800013975211670 6138700 20 18410293575495766286 9709674 26 17905045103284216934 > 501.63 12.89 3.95 0.66 0.01 0 -0.06 0 -2.77 0 0.12 0 0 -0.71 > 1100.664 > 267.3 > 2 5 10 $$$$