165077 -OEChem-03292408343D 52 51 0 0 0 0 0 0 0999 V2000 5.7619 3.6722 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 1.6639 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -1.7674 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -2.3443 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -0.2435 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -3.8719 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 0.2784 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -4.4459 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 1.7955 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 1.6189 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 3.1327 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -3.9562 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 1.0187 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 3.7756 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -3.2981 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -2.8144 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -0.4712 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 2.3268 0.2797 C 2 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -1.3365 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 5.2667 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.0565 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -2.2197 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -1.8908 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -2.0443 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.0493 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.2165 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -4.1786 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -4.3117 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -0.2051 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 -0.0057 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -5.5390 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -4.2149 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 2.2822 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 2.0753 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 1.4139 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 1.1537 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 3.3396 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 3.6064 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -4.1615 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.4972 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 1.2651 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 3.2775 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 3.6139 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -3.1098 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -3.0775 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 -3.3320 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1789 -0.8613 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 -0.9819 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 5.4611 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 5.6719 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 5.8052 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 4.0436 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 3 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 3 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M ISO 1 18 14 M END > 165077 > 1.4 > 1 73 24 7 60 91 12 74 6 51 18 27 71 86 55 9 33 79 53 66 54 16 77 15 14 64 19 93 82 75 23 56 85 10 3 62 11 50 26 57 2 38 31 37 65 92 28 43 35 40 39 44 70 88 20 29 32 87 72 48 67 78 81 21 49 34 13 76 84 42 89 41 58 22 80 8 90 17 46 36 69 47 63 83 30 68 45 25 5 52 4 59 61 > 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe > 20 > 0 > 0 > 0 > 2 > 1 > 1 > 1 > 000284D500000001 > 1.3027 > 25.429 > 100830 39 18196936797943918024 10816530 23 18337104571050101793 10838868 217 18046888404463989424 11374522 34 18408606967656949885 12107183 9 18410848859898403114 133061 13 17970060050726971669 13773456 30 18265888069089933857 14223995 32 18338237060085181316 14251764 75 18128835057484716353 15322535 138 18410294704987593813 155225 5 18268432515322414344 16067690 210 17615103913083342650 1768 85 17978806606070952617 20621476 13 18050853221655487287 21049683 118 16591700111437340977 21388113 180 18265052436242596085 4487111 67 18339645641201008072 5047190 47 17038935145738321061 5312510 48 17472701326459409229 6475588 51 17689721187656808788 7808743 9 18199472249814066298 > 399.85 15.05 8.58 1.08 11.82 0.72 0.12 26.95 0.96 -4.39 -2.73 -1.18 0.22 3.66 > 738.639 > 250.7 > 2 5 10 $$$$