4513040 -OEChem-05231300553D 74 77 0 1 0 0 0 0 0999 V2000 1.3179 3.5673 -1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 2.1168 -0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.5943 2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -2.3627 1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -3.6168 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 0.2006 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 2.2452 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 4.4120 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 1.1868 0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7681 1.0427 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 2.7567 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -0.0838 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 2.7157 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 1.9545 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 3.9324 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 0.2738 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 -0.6403 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.7125 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.2540 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.8273 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -1.8995 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -2.4570 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7207 4.8307 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 5.5193 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 1.1284 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -0.6378 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 1.1103 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 -0.6558 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 0.2182 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -4.5255 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -3.2824 2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1556 -0.7364 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 -5.9114 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6475 -0.5807 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4412 -1.3248 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2229 0.3060 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -6.8998 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8281 -1.1805 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6098 0.4505 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4123 -0.2928 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 1.5741 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 1.9485 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.0593 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 4.7307 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 3.6028 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 -0.1542 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -0.2934 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.3387 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 3.9757 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.5237 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 5.3360 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 5.8399 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 6.3850 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7713 5.2032 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -0.4513 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.8276 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -1.3231 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 1.7937 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -1.3766 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -4.4751 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 -4.2842 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 -3.6235 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -2.7942 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -4.1509 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -0.5566 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 -1.7653 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -6.1204 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9969 -2.0174 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6077 0.8920 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -7.8875 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -6.7457 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4530 -1.7587 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0649 1.1421 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4922 -0.1801 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 29 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 37 2 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 68 1 0 0 0 0 36 39 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 4513040 > 1.2 > 9 47 31 58 62 36 59 25 29 52 66 44 45 32 24 4 64 37 17 16 10 6 56 5 53 12 42 28 18 8 65 13 51 27 46 43 61 26 50 48 39 21 19 22 14 63 35 3 54 60 11 23 55 33 15 38 30 49 20 34 1 41 40 57 2 7 > 56 1 -0.57 10 -0.12 11 0.3 12 -0.14 13 0.63 14 0.56 15 0.27 16 0.05 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 0.08 21 -0.15 22 0.08 23 0.27 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 0.42 31 0.28 32 0.42 33 -0.29 34 -0.14 35 -0.15 36 -0.15 37 -0.3 38 -0.15 39 -0.15 4 -0.36 40 -0.15 46 0.15 47 0.15 48 0.15 5 -0.36 55 0.45 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 0.58 > 12.4 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 7 9 10 13 14 rings 6 12 17 18 20 21 22 rings 6 19 25 26 27 28 29 rings 6 34 35 36 38 39 40 rings > 40 > 0 > 1 > 0 > 1 > 0 > 1 > 3 > 0044DD1000000009 > 130.7606 > 60.906 > 11181472 205 18342183263326716609 11607047 191 17913199052475283744 14118638 360 18201731677853640177 14400156 350 18262235642635922980 1577012 14 18201451285619976049 18365409 1 17547576337285712596 21133410 58 18410852136626549839 3633792 109 18409732880943767353 4017518 198 18122642793403836292 4093350 32 18336540624912252449 4149490 64 18261392312373299715 4516262 110 18267869556399639997 45266715 3 17894629270815211136 45270241 37 18410579521913260141 70251023 43 18338520729452517970 9555976 147 16986604044452717739 9831232 110 18410854318290048695 9962374 69 18342173358314220338 > 778 25.66 7.76 1.79 87.49 5.63 0.48 5.75 -4.34 -29.46 -3.48 -1.42 0.53 0.39 > 1669.336 > 430.8 > 2 5 10 $$$$