52914809 -OEChem-04172423373D 57 61 0 0 0 0 0 0 0999 V2000 -6.8374 -1.4775 -1.2132 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.6080 -2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 3.6852 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 1.2907 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 0.1327 -1.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 2.1458 -0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 0.1383 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -0.4747 1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 0.5112 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -1.1385 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 1.7233 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.9363 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 2.9877 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 2.6108 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -2.3097 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 2.4627 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.3028 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 2.1165 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 0.0869 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 1.2966 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -3.3034 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -2.4054 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.3187 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 2.1188 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -4.4887 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 -4.3929 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 -3.4950 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 1.8309 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 1.6308 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 1.4871 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -5.6544 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 0.9792 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 -0.5171 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2130 -1.8809 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1329 -1.2571 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -1.2155 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -1.1565 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 3.0361 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 4.0180 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 -1.2318 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 3.0588 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -0.5522 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 1.6023 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -3.2627 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -1.6469 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 2.5872 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 2.2332 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -5.1630 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -3.5582 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 1.7235 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 1.4134 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -5.4358 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -5.8906 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -6.5519 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -0.0966 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9888 -2.5323 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8706 -1.3408 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 32 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 55 1 0 0 0 0 8 33 2 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 32 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 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 52914809 > 1 > 1 29 61 72 113 31 101 57 115 47 59 76 111 104 15 107 129 66 100 99 27 81 74 17 114 130 51 83 28 119 60 71 93 55 48 50 79 89 126 69 97 105 121 20 54 84 80 96 73 103 65 56 77 91 45 82 49 90 116 30 78 58 24 67 12 123 98 23 42 62 112 68 92 122 120 108 25 18 117 10 85 70 125 8 19 26 53 11 40 110 46 41 38 34 88 6 37 52 7 36 87 118 63 127 86 35 102 16 21 13 75 14 109 128 22 124 32 4 9 39 94 33 64 43 3 106 5 95 2 44 > 50 1 -0.08 10 0.44 11 0.09 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 0.14 32 0.54 33 0.44 34 -0.11 35 0.08 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 55 0.37 56 0.15 57 0.15 6 -0.42 7 -0.49 8 -0.57 9 0.12 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 8 33 34 35 rings 6 15 21 22 25 26 27 rings 6 16 23 24 28 29 30 rings 6 5 6 9 11 12 14 rings 6 9 11 17 18 19 20 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03276A7900000001 > 96.8248 > 45.698 > 10190108 129 18411415116475092662 10316853 100 18411141367912100582 11070050 100 17916284139929870488 11443803 9 17605013558211950316 11478447 30 17755289085704422779 11828532 37 17168715253259901377 12202916 173 17895186740084420440 12596602 18 17346606257462108089 12977781 61 17899393321269807781 1361 2 18410015463694694099 14910700 183 18267294503586561920 15183329 4 13840251599279370869 15347590 135 17989200477538543825 15510800 12 18041572398819211339 19315092 285 18201439108321691915 20028762 73 18341047514194161622 20609170 109 16379120511553680242 20775530 9 17754754731336145946 21057603 30 11526804487343516370 21197605 99 18343018934374598510 22956985 138 18119241762983034642 25222932 49 18343862203773496349 50009960 94 17970892376291469747 5104073 3 17703519792275611649 5309563 4 18267309737634886172 57724786 102 9583220739834416835 58902169 19 11963381977705396761 86090 222 18335428962642369090 9831232 110 18260833692300592493 > 686.6 17.47 6.02 1.8 41.81 8.38 -0.14 6.42 6.1 -6.43 1.08 -0.84 -0.58 0.92 > 1502.247 > 372.5 > 2 5 10 $$$$