44142722 -OEChem-04262418563D 74 78 0 1 0 0 0 0 0999 V2000 -5.9168 -2.5789 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 0.1567 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.6661 -2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 2.5488 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0856 -0.6349 -0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 -1.9342 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 2.2259 -0.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 1.1242 1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4573 -2.7036 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 -1.1240 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9648 -2.9908 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2568 -4.2291 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 -4.3073 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8557 0.3493 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2733 -0.1411 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7488 -1.9804 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 1.4267 -1.2747 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4855 0.1079 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0597 0.1179 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8071 2.2364 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4283 1.3885 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 1.1783 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0039 -2.7706 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 -1.9807 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5584 -1.1828 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 2.3491 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -1.3994 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -0.2011 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 3.4782 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 1.3421 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6340 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 0.5641 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 0.3478 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 2.5930 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 3.6002 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 1.4639 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 2.7232 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 2.1371 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2227 -2.2206 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 -1.6700 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2894 -3.1372 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6592 -2.3075 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 -4.5579 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 -4.7471 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8236 -4.2135 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2900 -5.1725 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 0.7849 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 0.8487 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8788 0.0072 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 -0.0366 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 2.0139 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2945 0.3093 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7448 -0.5078 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4461 -0.4612 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9039 0.3592 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6152 2.6427 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2903 3.0950 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 1.1239 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1855 1.9760 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7545 -2.1359 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6674 -3.5222 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4430 -3.2770 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 3.0094 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 -2.1741 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 -0.0218 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 4.2701 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 0.4400 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -0.8160 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.3046 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 4.4841 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 0.6722 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 3.7825 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 2.2850 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 0.8949 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 24 2 0 0 0 0 4 38 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 7 63 1 0 0 0 0 8 33 1 0 0 0 0 8 38 1 0 0 0 0 8 74 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 28 32 2 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 36 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 44142722 > 1.6 > 1 91 73 93 76 74 15 89 79 101 98 120 102 23 54 17 57 5 104 44 97 66 62 112 75 38 70 71 106 69 39 95 12 42 118 27 126 68 109 25 11 50 49 7 100 85 64 87 80 116 41 14 10 103 32 84 21 67 99 9 4 8 2 63 119 3 61 19 110 60 52 20 37 33 56 83 113 107 117 86 122 40 65 43 30 90 81 111 92 13 105 51 88 36 35 18 82 28 58 114 45 48 77 22 29 47 115 34 26 59 72 123 94 6 53 108 24 121 96 55 16 31 78 46 124 125 > 48 1 -0.57 10 0.05 14 -0.2 15 -0.2 16 0.58 17 0.06 18 0.3 19 0.3 2 -0.57 22 0.57 23 0.3 24 0.54 25 0.09 26 0.12 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.12 34 -0.14 35 -0.15 36 -0.15 37 0.2 38 0.57 4 -0.57 40 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 6 -0.51 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 74 0.37 8 -0.55 9 0.05 > 14.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 4 9 11 12 13 rings 6 25 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 6 5 17 18 19 20 21 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A1908200000001 > 109.2315 > 50.748 > 10258705 36 18337678619758769811 10740516 88 18272661112372725710 10883706 17 18334013925621373698 11409948 8 18201426005737442544 11672396 167 18342733066621959247 117089 54 18336266834059010043 11828042 75 18338529547111547926 11828532 37 18341055194244455318 12013929 27 18114743849738929181 12013929 94 18343022169666159588 12522641 68 11097857393398448737 12559415 43 11530770331674853134 12758862 56 18343292665731074913 1361 4 18118684559743061605 13782708 43 18342170124968698497 13811026 1 18411698790516905584 15145343 55 18334009459684302034 15350500 55 9367349232037245873 15455199 99 18049162460478053947 15510800 12 18201725033068974854 16067689 68 18130799966932420187 16994733 274 10375875173609660669 19246450 95 16271932563272681825 19303781 99 18339069475627488213 19841028 212 18408884057471180944 20105231 36 18114187454433264937 2026 5 18268148661350397366 20982279 24 17560810875429311806 21057603 285 16630540544045419027 212700 22 18411975850162195814 21585481 151 18412265030589479209 21781055 127 13182742593850443864 21792938 703 18261113023276648832 21814621 53 18059847403450313945 23729398 52 18198900491458409952 23729417 116 18187922833489322828 24771293 8 10375870779831814705 2851757 41 18412552015535119638 3862424 121 18334581295301877549 4149490 64 18411132580884390600 4169191 19 11169906174552556279 437795 150 18261107487775739375 44426699 153 18059010700312081144 44426701 170 18191864742205867819 44426701 291 18263940984932760315 4461854 278 17132109152744319806 44802255 64 12179846109437817081 44880168 125 18057034917267887583 484989 97 18408885161287883643 54039377 194 18342454820717161820 6201320 82 8285937795555504831 636775 8 18341052926601846060 > 738.62 39.83 5.05 1.39 31.46 2.41 0.21 44.06 0.18 -9.72 -0.6 0.59 0.38 4.62 > 1572.146 > 409.1 > 2 5 10 $$$$