6537963 -OEChem-10101915243D 54 57 0 0 0 0 0 0 0999 V2000 11.5789 0.0680 -0.0332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 1.8190 0.8057 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1801 -2.4187 -0.6812 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.4895 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -0.5868 -1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 -1.1934 -1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.6865 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 0.7924 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 0.1234 -0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9788 -1.3349 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -2.2064 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -2.7568 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 -0.2153 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -0.1458 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8663 -0.6333 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 0.4079 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -0.5672 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0783 0.4741 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8631 -0.0134 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 1.5170 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 1.3258 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.9289 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 0.5448 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 0.9700 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 1.7511 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 0.3670 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.0474 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3743 -0.3048 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 -0.4975 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 0.8634 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3594 -1.2921 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7556 1.0444 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5426 -1.1112 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7406 0.0571 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 -1.1041 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -2.0659 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -2.5468 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -3.4670 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -2.9600 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4216 -1.0571 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 0.7875 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8562 -0.9483 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 0.9067 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 2.4983 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.4841 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 2.5378 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 0.0682 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 2.2265 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -0.2516 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 1.2624 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 0.6568 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9095 1.9540 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3096 -1.8799 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6618 0.1979 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 27 2 0 0 0 0 6 29 2 0 0 0 0 7 13 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 27 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 6537963 > 1 > 1 55 45 93 75 95 56 64 54 41 96 35 101 87 50 47 43 76 99 70 74 85 15 94 49 107 103 37 89 53 38 104 68 65 42 39 57 63 30 105 51 78 73 12 44 36 29 20 62 108 83 69 28 32 92 60 58 25 98 91 19 79 48 67 24 71 86 14 16 22 31 84 66 33 106 52 46 17 21 8 34 23 82 100 97 7 61 81 5 3 102 77 26 72 2 80 90 13 11 40 27 6 88 10 18 59 4 9 > 52 1 -0.18 10 -0.1 11 -0.2 12 -0.2 13 0.36 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.19 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.69 28 0.09 29 0.54 3 -0.19 30 0.19 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.22 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.51 8 -0.55 9 -0.49 > 10.6 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 28 30 31 32 33 34 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0063C2EB00000001 > 95.1457 > 40.647 > 10076449 9 16877662361639628909 10165383 225 15051731989601507916 10299344 5 18409730668686988941 10533779 47 16271657723698313726 10580692 12 18335700508546293005 10625338 86 15410611463124428539 10674148 151 18202562895035942451 11061554 47 15482404050208701377 11135609 127 12107801718097415566 11146346 60 18339920399228786729 11146851 88 18040716974509709762 11443803 9 11097854116533209684 11672396 167 18059287795218572079 12013929 2 15052020052683464996 12144603 126 18343304773164474500 12539747 363 17988921184527084521 13947947 74 18333448755750226080 14117953 113 8142084299936597866 14344974 52 13623537887414189692 150020 25 13767927944638347349 15247644 1 17603587439247669867 15301273 46 16487256560615667340 15419008 145 18202005404951987681 15510794 2 16588023507129779045 16728433 110 17894629284523500124 1754911 235 9079115557698752187 1818759 1 18407761438961238246 18335252 114 9799689303418568130 18335252 98 18040997319862301782 19315958 150 15626230113037519452 19841028 212 18335980849156207610 20105231 36 15647060382949386025 21057603 130 18260267468585085253 21792961 116 15429753973391465457 232437 2 18259985972761168496 23576562 1 11603123694250389971 23729398 52 18191308384615840892 306946 40 15195289691033152001 335507 130 17967250905696487822 4874694 18 14996283618460963816 54039377 194 18040152924802022341 67123 10 14129059222918805340 9962374 69 18040994089456051716 > 654.48 42.98 1.89 1.34 1.22 0.83 0.11 11.16 -9.39 0.01 -0.22 -1.51 0.01 -2.62 > 1407.027 > 360.3 > 2 5 10 $$$$