52795710 -OEChem-04262408593D 59 62 0 0 0 0 0 0 0999 V2000 -3.9208 1.2247 0.3754 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 2.8596 0.2329 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 0.8694 1.5388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 2.3394 -0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -2.7858 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -2.9997 2.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 2.7072 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 -0.1664 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 2.2513 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 0.0016 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.4368 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 -1.1647 -2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 -2.6238 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 -2.5034 -2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 0.1000 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 1.5676 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -0.7366 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 1.4785 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 0.1157 -2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -0.5123 -2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -1.3666 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -0.8612 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 2.5372 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 0.7885 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 3.4478 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 2.7694 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -2.1071 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 1.4018 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -2.2291 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -1.6173 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -3.3492 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 0.0385 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 0.9311 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.4520 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -1.5422 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -1.1400 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 -1.0641 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 -3.5559 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 -2.6774 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 -3.3247 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -2.5944 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 1.6159 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 2.1539 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -0.8913 -3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 0.5358 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.7257 -3.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -1.5632 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -0.4739 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 0.0262 -3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 2.4053 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -1.3045 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 -0.3725 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -0.1055 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 3.8994 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 4.2815 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.0264 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.7150 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -2.9919 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -4.4408 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 22 30 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 52795710 > 1.6 > 1 31 33 13 71 67 22 78 57 50 70 76 17 63 85 14 12 75 10 62 68 90 49 16 45 74 2 91 52 27 24 41 30 58 19 48 25 60 34 28 4 36 83 54 97 29 47 59 55 38 84 43 53 35 73 21 3 42 95 56 6 5 23 96 81 51 89 72 77 69 65 8 9 93 82 66 15 11 64 32 92 61 46 37 80 7 20 86 18 39 26 88 40 87 94 44 79 > 32 1 1.5 10 0.36 11 0.36 15 0.14 16 0.3 17 -0.14 18 -0.02 2 -0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.24 26 0.57 27 0.08 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 0.56 4 -0.65 5 -0.36 50 0.37 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.85 9 -0.73 > 9.8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 15 19 20 hydrophobe 5 2 18 23 24 28 rings 5 5 6 27 29 31 rings 6 17 21 22 27 29 30 rings 6 8 10 11 12 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0325993E00000001 > 59.2045 > 55.996 > 108634 29 18050577532089024842 11578080 2 18044625729408554893 12156800 1 13244611257491508210 12422481 6 17416942059477819842 12553582 1 18200600176955573577 12596599 1 17845949466973364977 14251757 17 18055363688634753794 14279260 333 18194144944732681830 14674994 50 16890015126017683654 15721738 202 16624910146716087423 161222 10 18059275609351763315 17809404 112 16987978545261201565 17909252 39 17630624503272800238 19026451 147 17555701624693150927 19319366 153 18260839159272117011 20600515 1 17845639357439155426 20691752 17 18262233434088516881 20715895 44 17179675967040283789 20764821 26 18261674895214020515 20905425 154 17842258544088857759 22393880 68 18411144636066098276 238 59 18042992928955710888 35225 105 17036481396202583727 463206 1 18411700975985788368 469060 322 16808436165015786267 5895379 119 17775284971410982174 > 606.36 7.96 4.46 2.86 3.94 0.72 1.03 -0.02 2.77 -0.1 -2.08 -1.29 -1.71 -2.02 > 1263.895 > 348.1 > 2 5 10 $$$$