70685168 -OEChem-05092408423D 58 57 0 1 0 0 0 0 0999 V2000 0.3281 3.7780 -1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -1.9514 1.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -3.4851 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 1.1392 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 2.5138 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 1.1182 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 2.6189 -0.9390 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6816 -0.2623 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.2955 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 2.7650 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -2.5732 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 1.9275 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -1.1237 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -2.8868 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -0.6514 -2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 2.0685 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -1.1354 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -0.6469 -2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 0.0586 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 1.2319 2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -2.8346 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 -0.0433 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 0.4583 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 -1.7882 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 0.3809 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 0.8769 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 2.7335 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 3.2953 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 1.8648 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 1.3990 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 1.7626 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -0.5359 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -1.0159 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 -0.0586 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 -1.2913 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 0.4257 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 3.5990 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 3.8242 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -3.2521 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -2.7744 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 1.1205 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -0.9311 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 -0.4702 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -2.1982 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -3.8957 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -0.2956 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 2.8974 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 -1.6209 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 -1.9236 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -0.2883 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -0.4819 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -0.6512 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9449 1.4119 3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 0.3588 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 1.2166 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -1.0581 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -2.7375 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -1.4077 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 3 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 70685168 > 1.6 > 8 57 49 3 72 32 10 84 50 2 74 105 71 6 16 5 21 48 33 81 85 41 18 106 59 83 82 89 68 24 23 34 96 61 28 27 53 64 110 90 73 51 11 104 36 25 100 88 86 93 22 45 19 101 46 76 30 4 91 67 65 99 87 95 102 75 108 80 66 38 40 7 94 92 37 103 97 78 52 55 62 60 35 47 26 107 20 109 58 1 13 39 29 31 77 44 98 9 54 56 79 69 63 42 17 14 12 43 15 70 > 27 1 -0.68 10 -0.29 12 -0.15 13 0.14 14 0.06 15 -0.29 16 -0.15 17 0.28 18 -0.29 19 0.28 2 -0.43 20 -0.29 21 0.66 22 -0.29 23 -0.29 24 0.28 3 -0.57 37 0.15 38 0.4 41 0.15 46 0.15 47 0.15 50 0.15 53 0.15 54 0.15 55 0.15 7 0.42 > 15 > 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 9 hydrophobe 4 11 13 14 15 hydrophobe 4 4 5 6 8 hydrophobe > 24 > 1 > 0 > 3 > 1 > 0 > 1 > 1 > 043691F000000008 > 17.8298 > 30.447 > 11578080 2 16518234067787591484 11828532 37 16413774120247456511 12422481 6 17914619358887393742 12788726 201 17630903783300312548 13165053 137 14015077881864597406 13947920 75 18202001071292360544 14251751 93 18059860498192882754 14840074 17 18412544288566622816 15406563 42 13335020453023481426 20600515 1 17696428079245430712 35225 105 17399828349563969111 445580 8 18271801307027088435 6287921 2 17771921436519412014 > 476.3 8.27 4.27 2.72 7.65 0.1 -0.52 -0.31 -0.71 0.95 0.41 -1.91 0.22 -2.55 > 900.242 > 293.1 > 2 5 10 $$$$