70780315 -OEChem-04242422343D 50 53 0 1 0 0 0 0 0999 V2000 6.6132 -1.4328 -0.4766 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.1790 -2.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 1.2731 -0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 1.0091 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 0.3107 0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -2.1649 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 1.8575 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2082 3.3464 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 3.5700 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 3.0158 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 1.5413 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 1.0417 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.4243 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -0.2476 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 0.2035 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -0.2200 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -1.5003 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -0.1793 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 0.3916 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -1.0768 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -2.1140 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -1.0323 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -1.4743 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 -0.2221 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -1.4749 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -2.5120 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -2.5128 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 1.8456 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 3.7556 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 3.9114 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 4.6417 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 3.0863 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 3.1480 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 3.5820 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.9466 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 1.2011 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.4928 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 0.1648 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 1.3682 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 -1.4259 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -3.0926 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -2.1370 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4168 0.2754 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2748 -1.9532 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -2.7118 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -3.4100 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -1.6946 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -3.5153 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -1.8148 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -2.5316 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 70780315 > 0.8 > 10 118 90 17 13 89 28 117 60 105 69 62 30 76 93 98 48 37 95 65 73 75 26 83 80 21 97 107 91 19 110 16 81 102 15 111 120 23 121 106 101 71 109 82 6 108 70 115 72 14 68 12 11 100 113 33 49 54 92 122 103 96 47 46 42 20 29 123 78 67 53 99 52 27 8 57 87 59 36 50 64 79 41 66 32 40 112 43 4 116 5 74 55 58 114 88 7 77 24 94 35 39 51 104 85 45 1 2 3 119 34 84 31 56 38 61 22 44 25 9 63 18 86 > 32 1 -0.19 11 0.3 12 0.01 13 0.54 14 0.09 15 -0.15 16 0.23 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 3 -0.66 37 0.27 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.84 7 0.48 > 5.2 > 8 1 2 acceptor 1 4 donor 1 6 cation 3 4 5 12 cation 5 4 5 12 15 16 rings 6 14 17 19 21 24 25 rings 6 15 16 18 20 22 23 rings 6 3 7 8 9 10 11 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0438059B0000000A > 80.2043 > 40.704 > 11135609 187 17829060050003281108 12166972 35 18114467846038843759 12553582 1 18340192055635308662 12633257 1 18199765789828034731 12760667 363 18413106147756457183 12788726 201 18343033180638746504 13004483 165 18413384354294853456 13402501 40 18408605855296752078 13533116 47 17979914144961118375 14251740 79 18187649076636309914 14251757 5 18186524327918164442 14466204 15 18343306925534193625 14955137 171 18270965751726935203 20775438 99 17115762966161299311 20832881 197 18410011070269938025 21033648 29 16056614131409784481 21703447 108 17264680799883954399 23175994 123 18343300401088116821 23559900 14 18338793536869175425 3004659 81 18040996250299426574 3027735 51 18199750237097445155 335352 9 18335417963985186231 437815 12 18411138060676733855 463206 1 18337386161933387850 497634 4 18261115123911119844 6138700 20 18408604738721104759 7226269 152 18272088241461646585 7970288 3 18413388756531428030 > 522.58 11.25 3.49 1.45 7.51 2.36 0.03 -8.38 -0.49 -1.21 1.31 0.11 0.17 -0.28 > 1136.781 > 287.1 > 2 5 10 $$$$