44415027 -OEChem-04242422343D 85 86 0 1 0 0 0 0 0999 V2000 -1.1009 -4.5009 0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -4.4892 -2.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 0.3019 1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 2.3748 2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 0.4435 -2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 0.7085 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 4.5700 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4467 0.5248 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -1.7983 0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 2.8169 -0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4391 -0.6490 2.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 -3.3175 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0017 -3.0957 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.3214 -0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5612 -3.4991 -1.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0962 -2.1933 -1.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2980 -2.0547 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -3.0367 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -1.1748 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -0.7794 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -2.4862 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 0.1627 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 1.0767 0.4422 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2341 -0.7275 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 0.4745 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -4.5200 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 1.8778 1.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6475 0.8660 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 1.7618 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 0.6004 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 1.8034 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 3.0837 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -1.7915 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 3.3807 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 4.0883 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8546 0.1014 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 2.6421 3.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 4.9253 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 4.5634 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -3.2040 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 6.2187 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -3.7280 2.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.4590 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.5158 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -4.0604 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -1.3625 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -3.9103 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 -1.7929 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -1.9591 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -2.9264 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -4.0491 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.1084 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -2.4918 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -1.6272 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -2.9584 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -3.1536 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -1.5644 -3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -4.0966 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 1.8097 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -5.2993 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 -4.7865 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -3.5722 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 1.1838 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 1.8013 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 0.2804 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.0912 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -2.7031 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 2.7143 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 3.7535 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.5942 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 -1.3372 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 -1.2530 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 2.7170 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 2.9307 4.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 3.4739 3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 1.7502 3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 5.2372 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -3.8334 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 6.0288 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 6.8602 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 6.7766 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4216 -0.8988 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -0.9776 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -4.7594 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -3.1449 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 44415027 > 1 > 1 4 9 3 12 15 6 5 8 18 13 7 11 14 16 10 2 17 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 02A5B83300000001 > 119.486 > 71.054 > 10439779 11 18343866597968170968 10815517 723 18341614746841997854 1100329 8 18340492286976937109 12106331 60 18118685414352006282 13947930 73 17896058670375687995 14395042 24 18272087176789402395 16112460 7 18411422795797359634 19311894 1 18338507556662130294 20764821 26 17980770650937655305 21133410 58 18334575793918373449 437795 96 17185032765830148378 4403749 210 17903621992621549736 463206 1 18197786694193575177 50150288 127 17124278572412232425 50677037 204 18338780283201103906 56638632 33 18271801393290944809 9896288 288 17761488093906439938 > 802.44 12.95 8.57 2.38 5 5.98 1.17 -8.08 6.92 1.88 -0.78 -1.76 -0.93 -4.92 > 1640.78 > 458 > 2 5 10 $$$$