53383163 -OEChem-04262401393D 57 61 0 1 0 0 0 0 0999 V2000 -3.6213 4.3671 -1.6488 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 5.1692 -2.1261 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 5.0452 -0.0569 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -1.8220 1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.0000 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 2.2265 1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.8860 -0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -2.5158 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -0.8038 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -0.9320 -0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6071 0.4500 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 -1.9048 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -1.8022 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 0.1339 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -1.8442 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 0.1392 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 1.3981 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 0.7780 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -2.9684 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -2.8433 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 -3.3825 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 2.6742 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 2.0539 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 3.0020 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 1.2468 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -3.9572 -2.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -3.8960 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 -2.6489 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 4.3659 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 1.4961 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -2.0405 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -2.5759 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 2.7065 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 3.1107 2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -1.3591 2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 -1.8946 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 -1.2862 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.3457 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 1.1550 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 0.0885 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 -3.0883 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -2.4099 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 -2.8020 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -3.8370 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 -4.1988 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 3.3974 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 2.3011 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -4.7778 -2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.6642 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 0.8864 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -2.0910 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -3.0439 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 3.2201 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 3.9582 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -0.8855 3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0363 -1.8371 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9571 -0.7555 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 25 1 0 0 0 0 6 34 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 21 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 38 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 20 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 28 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 30 50 1 0 0 0 0 31 35 1 0 0 0 0 31 51 1 0 0 0 0 32 36 2 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 37 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 M END > 53383163 > 1 > 1 15 74 26 50 49 47 54 59 78 71 75 40 12 79 80 33 53 51 48 72 61 60 52 28 34 20 10 43 70 25 57 66 5 35 39 22 65 3 4 18 41 19 9 11 37 55 45 68 29 67 42 27 69 56 2 77 63 8 32 58 44 21 24 73 6 62 7 46 36 31 64 13 30 76 14 38 16 23 17 > 54 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 -0.15 21 0.44 22 -0.15 23 -0.15 24 -0.14 25 0.05 26 -0.15 27 -0.15 28 -0.14 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 35 -0.15 36 -0.15 37 -0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.28 7 -0.48 8 -0.73 9 -0.63 > 8 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 6 25 30 33 34 rings 6 11 17 18 22 23 24 rings 6 12 15 19 20 26 27 rings 6 28 31 32 35 36 37 rings 6 7 9 12 14 15 16 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FFB00000001 > 98.4654 > 50.798 > 10305334 12 17612826519702160274 10439779 11 18122355833511074225 11297750 10 18339933606110705926 11445158 3 17560808679925862166 12422481 6 18264763448993246337 12633046 712 17913506644350301796 12788726 201 17967824884883201485 13540713 4 18340762633677371028 140371 6 18192438691263539119 14790565 3 17483677076265057714 15219462 58 18042945615527821790 15420108 30 17772467048012061238 15775530 1 18340478976883972654 15840311 113 18059873770264956779 16090146 7 16009043773935606610 17913733 40 17917141814512486786 17980427 23 17907857654307623279 19319366 153 13731953684756049054 1979834 28 18196381530880290026 20600515 1 17605267591450726011 20739085 24 17977947117798904585 21639891 77 18051984610647111394 22121540 332 18271254897298848844 22223350 30 17973435508569171770 22440779 20 17976295415057743892 23845131 108 17901646195342625517 244849 19 18270392772813582142 25223398 141 17898869949866819103 3380486 145 18194384809543566799 3493558 16 17916603036576771353 5171179 24 18270965630988147111 552612 73 18341903974139543540 563151 74 17703792573674038986 613672 6 18114750446772077659 621550 34 18270960253968361998 7399639 24 18270390715666789034 9658208 31 17973444300008660517 9777508 108 18191305962300472325 9981440 41 17625774493243053392 > 707.07 11.74 6.87 2.58 6.23 5.85 -0.67 -4.68 -9 0.1 4.61 -0.81 1.51 7.86 > 1573.262 > 374.1 > 2 5 10 $$$$