50938260 -OEChem-04262403213D 54 57 0 0 0 0 0 0 0999 V2000 0.2111 0.6325 -2.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 3.7400 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3498 -0.9642 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 0.6315 -1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 2.1715 -0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -1.5160 1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 1.1840 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -0.4727 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.2444 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 1.1091 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 2.6681 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 2.7923 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 -1.7774 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.7553 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 0.6950 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 2.8049 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 1.2515 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 2.3065 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -2.4858 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -2.2826 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 1.1792 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 1.4833 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -4.2046 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 -3.6994 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -3.4963 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 0.3313 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 0.6353 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 0.0591 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -5.5028 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3378 -0.8257 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 -2.4474 2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 -0.2208 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -0.5907 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 2.7710 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 3.6706 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -0.0875 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 3.6309 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 0.8655 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 2.7420 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -2.1244 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -1.7511 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 1.3806 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 1.9333 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -4.2443 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -3.8794 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 -0.1112 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 0.4763 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -6.1754 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -6.0200 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -5.3315 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -1.4441 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 -2.4359 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -3.4450 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1421 -2.1717 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 30 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 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 M END > 50938260 > 0.8 > 1 75 63 51 56 50 47 25 42 73 43 62 64 13 67 3 15 33 66 41 72 27 46 34 68 29 37 4 20 18 52 38 30 61 58 65 23 74 39 69 22 36 40 31 6 71 53 60 24 59 35 70 16 14 45 48 7 55 2 26 32 11 49 21 57 44 12 19 54 9 8 17 28 5 10 > 44 1 -0.57 10 0.69 11 0.44 12 0.54 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.14 3 -0.57 30 0.54 31 0.3 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.42 51 0.37 6 -0.73 7 0.12 8 0.44 9 0.09 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 13 19 20 23 24 25 rings 6 14 21 22 26 27 28 rings 6 4 5 7 9 10 12 rings 6 7 9 15 16 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0309419400000001 > 87.7312 > 40.622 > 10074138 170 17405661199063332840 10794284 68 16890056336466895428 10928967 22 18339656542250109383 11070050 100 17845360210672342992 11443803 9 17387995298711357340 114674 6 18410860987862140491 12293681 25 18116972435038582477 12977781 61 18045192995782781749 13561361 72 17901118721856077331 13583140 156 18200579311656556925 14020679 6 16769542027915302416 14787075 74 18197784306808456886 14863182 85 18335427914691356700 15210252 30 10967074960946016904 17909252 39 18264213525655106602 19315092 285 18131345289786339219 19611394 137 17689417305988579266 1979834 28 18264778821235047707 20028762 73 17983566683174177791 20764821 26 17903086869112776031 20775530 9 18045233643390297939 21133410 38 17986114243717435447 21796203 349 17988089876790694030 22907989 373 7993399463451248976 22956985 138 18192139409600488818 23559900 14 18117552938238505748 23572383 38 18187357727962321631 238918 7 18337103591934728162 3044373 233 18335434434874199475 3737641 26 18341616962564918436 392239 28 18059001903817637400 4616759 239 16754065968169165946 469060 322 18119223285695565887 5309563 4 18341613663855734437 58260988 521 18410288147348077464 6376802 90 17681536049146839268 86090 222 18336276742005522739 > 605.41 11.12 5.93 2.05 18.24 6.85 0.16 5.66 5.25 -6.38 2.37 0.17 -0.63 3.63 > 1325.274 > 326.2 > 2 5 10 $$$$