53383325 -OEChem-05032423453D 60 64 0 1 0 0 0 0 0999 V2000 -0.5925 -5.9687 1.0771 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -6.2573 -1.0266 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -5.9931 -0.3920 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.2524 1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 -0.2855 1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 0.1047 2.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 0.6126 -0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 1.2129 -0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 1.4433 -0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 0.1797 -0.8914 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4889 -1.3128 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 1.2599 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 0.9567 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 0.3465 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 1.6428 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 0.8692 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 -2.1929 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -1.8099 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 1.5135 -3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 1.9030 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 2.2681 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -3.5700 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -3.1870 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -4.0671 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 1.2529 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 3.2339 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 0.7179 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 2.1373 -4.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 2.5139 -3.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 1.9334 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4348 3.9144 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -5.5395 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -0.1718 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 3.9573 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 1.0930 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 3.2641 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 0.6839 3.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 0.0881 3.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 0.3744 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -1.8219 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -1.1780 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 0.5778 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 1.2631 -3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 2.5712 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -4.2384 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -3.5656 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 2.3292 -5.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 2.9998 -4.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 1.4424 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 4.9506 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -0.5064 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 -0.8286 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 -0.3030 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 5.0406 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 3.6908 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 3.7609 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 1.5978 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4717 3.7939 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 0.8076 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 -0.3726 4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 27 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 14 16 1 0 0 0 0 15 21 2 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 19 28 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 32 1 0 0 0 0 25 30 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 36 2 0 0 0 0 30 49 1 0 0 0 0 31 36 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 38 2 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > 53383325 > 1 > 2 28 35 20 19 17 33 26 21 27 31 8 15 23 25 11 10 29 7 6 9 5 16 18 14 22 32 24 12 13 4 1 34 30 3 > 53 1 -0.34 10 0.5 11 -0.14 12 0.12 13 0.57 14 0.63 15 0.18 16 0.53 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 -0.14 27 0.05 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.14 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.01 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.28 60 0.15 7 -0.48 8 -0.55 9 -0.63 > 7 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 6 27 35 37 38 rings 6 11 17 18 22 23 24 rings 6 12 15 19 21 28 29 rings 6 20 25 26 30 31 36 rings 6 7 9 12 14 15 16 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E909D00000002 > 125.4594 > 50.811 > 10074138 170 18126541626247238227 10258939 38 16628244849148587637 10721379 63 17475274247676053973 11049842 53 18338248080523071318 11093857 51 18119551850203229246 11377469 6 17751901756866767466 11421498 54 17322405147388460966 11607047 191 17845072018488295512 11763715 3 17687456176190158026 12128747 34 17917142811377175170 12422481 6 17898835869038061696 12758862 11 17915490297225963212 12788726 201 17901401300280127755 13009979 54 17901084632842599082 13383668 362 17977676312465288089 15131766 46 15181981029590767115 15297060 5 18126034639681149621 15324884 4 17177986026110464981 15328829 1 17896314908082160932 15842332 3 17751636783069491964 15878777 1 13635816111922750484 15968369 26 18189908513497653889 16090146 7 18190998244678269303 17980427 26 17555140611922479548 20505436 4 17750820863969796212 21033648 29 18272645723621007296 21716022 299 17121173190312506132 22149856 69 18196395645451483761 23559900 14 17687198491533782129 23598288 3 18044388350591662914 376196 1 16844424112347512880 50150288 127 17681301036740558771 6679774 75 18187934906863561002 > 727.65 10.1 7.44 3.77 7.49 18.62 -0.54 -12.9 8.57 4.96 -2.1 -8.24 -3.59 -2.76 > 1619.847 > 385.8 > 2 5 10 $$$$