53029064 -OEChem-05042412163D 57 60 0 0 0 0 0 0 0999 V2000 1.1806 -2.6306 -0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -2.0601 -0.8315 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2830 -0.5505 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.7283 0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.3404 0.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -2.0968 1.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 0.6989 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -0.5875 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -1.5300 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -1.4134 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 0.3452 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 1.6322 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 0.1091 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 1.1997 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -1.9368 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 3.0076 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 -2.4352 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 2.5665 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 3.4727 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -1.2133 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -1.1883 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 1.1850 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 -1.4100 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 0.9634 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -0.4511 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3977 -0.8421 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -0.3340 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7733 1.0537 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7072 0.6823 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1187 0.2913 -1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5450 2.2654 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1205 0.5946 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -0.0137 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -1.2509 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -2.4499 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9796 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 0.5505 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 3.7356 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 -3.0225 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 -3.0834 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 -1.9564 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 2.9164 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 4.5379 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -2.0513 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 2.2045 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -2.4233 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 1.8439 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 -0.7307 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -1.4256 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2115 1.2691 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 0.5716 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3940 2.4330 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9527 2.1580 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 3.1479 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0283 1.2772 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 1.0977 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1558 0.2383 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 42 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 23 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 27 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53029064 > 1 > 1 49 60 69 40 27 70 36 23 80 76 4 71 28 73 43 39 3 74 5 50 62 22 63 46 59 6 11 79 2 53 8 75 48 78 81 51 14 77 18 61 25 10 35 65 42 64 12 47 56 13 67 44 58 54 32 21 45 29 82 19 7 33 83 57 68 66 30 31 55 34 52 15 26 37 16 38 41 9 72 17 24 20 > 45 1 -0.57 10 0.57 11 0.3 12 0.18 13 0.09 14 -0.15 15 0.57 16 -0.15 17 0.44 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.28 37 0.15 38 0.15 4 -0.48 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.73 7 0.12 8 0.12 9 0.36 > 7.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 21 22 23 24 27 rings 6 20 25 26 28 29 30 rings 6 7 12 14 16 18 19 rings 7 4 5 7 8 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032928C800000001 > 117.2724 > 45.686 > 10165383 225 17822005394794324847 10483366 6 18411132516142798145 11135926 11 18410573964246658287 11578080 2 13047099163955771462 12104220 1 18131356280597457745 12645989 146 18269554017715496183 12788726 201 18336823100346772699 12838862 33 18341319046959677610 13811026 1 18411981377230710864 13914758 101 17894347774611511506 14068700 675 17489305313026482609 14279260 333 18411980222348861943 14294032 229 17823413799347312892 14790565 3 17042609189342929080 14931854 50 18337091399487692189 15131766 46 15193282124286730672 15183329 4 18187076265416884195 15276724 80 18341611456221478086 15890870 6 18334571293146107701 16087824 20 18339364051173017761 16992727 255 18187645761243733261 19841028 212 17603861162589217570 20737093 133 17548692337832567184 21236236 1 18343026566367706584 21279426 13 18409167731702729031 21792961 116 18187083966620462731 23559900 14 18341327907314121073 3004659 81 18113898303880322016 3009799 131 18412263943176749954 335352 9 18411136952854428045 4098825 35 17604150427849884932 4144715 1 17972603456986230227 484989 97 18409731793900322936 504579 68 18188506748026077684 57527295 17 18114168762293104827 59567204 34 18409730647354850061 59755656 215 18409448050969500151 6009941 240 17894633668809214459 7226269 152 18334013891636110139 > 625.99 22.41 3.08 1.06 16.77 1.17 -0.14 1.28 -4.7 -2.62 0.44 -1.62 -0.1 1.16 > 1358.162 > 338.8 > 2 5 10 $$$$