56282632 -OEChem-05052415083D 56 57 0 0 0 0 0 0 0999 V2000 -1.5662 2.4819 2.1180 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -3.7626 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 3.1387 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.2133 -2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 -2.1417 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 -0.7249 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 2.1538 -0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 -1.2186 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 0.9426 0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7769 1.1740 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -2.5930 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -3.1918 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 1.4023 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 2.3142 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -0.1378 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 1.6499 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -3.1719 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 2.9561 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 1.3001 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 0.7745 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 2.5319 2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 -0.4437 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 1.4855 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -0.9511 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -0.2401 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 0.9781 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -3.7520 2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -2.8049 -1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5963 0.0638 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8127 1.5315 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 1.0379 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -3.1580 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -2.6436 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -2.6485 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -4.2242 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 0.3584 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 1.5638 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -1.0523 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -3.7384 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1426 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 3.5493 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 3.6331 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 2.3004 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 3.1833 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -0.9625 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 2.4505 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 1.5865 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -4.3223 3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -2.7246 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -4.2216 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 -3.7328 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -3.0922 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -2.2170 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4554 -0.4719 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5505 1.0340 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7758 0.1627 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 16 1 0 0 0 0 9 19 2 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 16 21 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 25 26 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 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 56282632 > 1.2 > 1 70 115 93 84 92 108 123 94 107 28 64 105 10 63 38 127 74 71 9 50 85 22 124 11 56 75 80 89 88 43 120 100 81 122 96 17 79 113 58 39 72 121 118 99 53 18 65 109 19 44 101 46 117 112 16 78 116 125 91 66 126 68 52 76 90 97 40 45 119 59 69 3 111 54 37 61 29 36 33 32 57 77 20 51 42 34 48 95 35 7 114 106 60 21 2 83 41 27 62 31 15 25 103 98 4 87 110 47 55 14 26 13 102 8 5 12 82 104 73 49 23 86 6 24 67 30 > 33 1 -0.08 10 0.36 11 0.3 13 0.24 14 0.57 15 0.57 16 0.05 17 0.28 18 0.3 19 0.33 2 -0.56 20 0.05 21 -0.11 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.57 38 0.37 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.36 7 -0.66 8 -0.73 9 -0.57 > 13 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 1 9 16 19 21 rings 6 20 22 23 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 035ACE0800000001 > 81.4399 > 45.68 > 10448021 39 18339354150376231327 10622 236 18195805167891598986 10675989 125 18337953493190807088 11135609 187 18264772228260385472 11186622 123 18271800284703975167 11796584 16 17917720075797789412 12788726 201 17917717846872838721 12838863 1 18116424857274604738 13165054 146 17391083895609548916 13383668 262 17750503156886652779 13533116 47 18342740719177806272 1361 2 18260833721896098564 14117953 113 17259901823774341454 14347332 77 18341050714303980305 14931854 50 18337682927562845654 15001296 14 18342735238778372790 15183329 4 18408044017787151421 152267 14 16964350873984388834 15250474 111 18343867714411650540 15403338 16 18339073805181655055 16993438 75 17758120680675375514 17134984 74 18337675316558562638 17138139 8 18200310073610838686 19026451 147 18043804295749789498 19319366 153 18408598167089131282 19958102 18 18412816989605863965 20511986 3 18271798008455450980 21304303 94 18408322215840627794 21781055 127 16988571144502585947 23559900 14 17630035191211659705 3004659 81 18343588442953999724 444735 86 18055618766859054127 4573279 79 15722453749142289946 46194498 28 17894629274931206812 463206 1 18341894116820444850 474144 1 18337380556979649346 5326457 24 18412547595733911604 59682541 52 18114180817743551645 66674814 147 18260829319781246418 7808743 9 12324247199483254945 > 556.37 14.91 4.87 1.89 13.81 3.22 0.63 3.11 -7.65 -5.84 1.41 -0.69 0.22 -3.66 > 1133.19 > 326.6 > 2 5 10 $$$$