69345872 -OEChem-04262407113D 44 46 0 1 0 0 0 0 0999 V2000 -6.2237 -1.9344 1.2127 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4012 -0.3953 0.2267 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 0.0405 2.0955 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 1.1787 -1.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 2.9207 1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 0.2747 0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 1.0776 -2.0671 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 3.6013 0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 0.3479 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5696 1.4192 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -1.0583 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 0.6510 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 0.3951 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 0.1080 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.1341 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -1.2721 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -0.0228 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.6712 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 2.7054 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -0.3056 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0369 -0.1645 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 0.9339 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -3.4238 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -2.5618 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 0.8006 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 0.3893 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -3.6377 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 -0.6046 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.3877 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 1.0430 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.6823 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -0.1427 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -1.9825 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -0.4605 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -0.4536 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -0.7396 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 1.2916 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 1.2316 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -4.2615 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -2.7294 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 0.5119 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -4.6419 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 3.4022 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 4.5020 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 18 2 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 19 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 69345872 > 0.8 > 1 66 43 81 85 83 69 30 7 49 21 5 88 73 33 38 65 16 50 76 13 86 44 12 75 14 24 39 72 58 36 47 54 63 8 2 27 22 80 71 45 31 57 4 56 89 26 68 25 48 79 52 9 19 74 42 34 67 93 59 6 29 15 60 91 46 77 53 41 37 20 32 92 35 84 23 28 90 40 3 82 70 64 62 11 51 18 87 78 17 10 61 55 > 40 1 -0.34 10 0.06 11 -0.14 12 0.57 13 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.57 2 -0.34 20 -0.15 21 -0.14 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.57 6 -0.55 7 -0.62 8 -0.8 9 0.2 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 11 15 16 23 24 27 rings 6 14 18 20 21 25 26 rings 6 7 13 14 17 18 22 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 0422225000000001 > 76.3264 > 40.628 > 10554248 39 16988559066111051141 10912923 1 17489579099985073597 11475781 23 16879881142150626343 117089 54 17836654024397084734 12342043 65 18189052010592179574 12596602 18 18201443610038112299 12616971 3 17418088806649631693 12730499 353 18408601492184368584 13073987 5 18413109455129584721 13533116 47 18412829083726860250 13540713 4 18042668542908245404 13673619 4 18262806155604109910 13685833 64 18337393747319866374 13782708 43 18334293141651449951 13955234 65 18342448262750071544 15131766 46 17772172357473988097 15183329 4 14562532873513621711 15238133 3 15770056129375700254 17844677 252 18341328907608919021 17909252 39 18189333481511208578 1813 80 17702662126208745238 18608769 82 18113341937732476962 1979834 28 18188205515810090428 20505436 4 17559674134930347764 21049683 271 18335707110106050292 21130935 74 18410579500807883635 21150785 3 12324255979150216835 21267235 1 17023195933718107409 21315759 148 18260829306569472161 21344244 78 17917417689231385696 21682296 61 18262523581142502255 22033318 11 17559700368184176713 22149856 69 18114198449254169481 22182313 1 17822835520865751148 2303208 19 18186522081655049431 23081809 10 17060333042067314261 23559900 14 17895192160533399884 239999 70 17821726139867248088 3004659 81 16298392370075118503 312425 54 18409456903661839355 3178227 256 18411693314966600368 345986 75 17560798797533097008 34797466 226 17458634431563148996 3663271 9 18130511920286435595 4073 2 18267586994806090723 437795 51 18410577301968692238 46194498 28 17821733815000200078 465052 167 18341051805389132870 5104073 3 18188761765176582665 54076057 127 18201726197464073482 57816373 69 18343867692984950079 5912855 24 17915166039056493927 6700243 42 16226888822344904047 6823239 73 17676203538189823156 86090 222 18041570139461432370 8863177 126 18334014981920142794 9962374 69 18200579350712189174 > 527.72 17.77 3.37 1.62 19.83 0.24 -0.22 6.39 4.24 -9.57 1.17 1.34 -0.49 3.03 > 1151.14 > 286.9 > 2 5 10 $$$$