70690264 -OEChem-05032418553D 62 63 0 0 0 0 0 0 0999 V2000 1.9974 -1.0472 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 2.4774 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 0.7978 2.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 2.9069 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -1.5688 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3371 -2.6281 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -2.0404 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -1.8240 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -2.8232 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -1.6665 -2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -1.8516 3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -3.2702 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -3.7152 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -1.5307 -2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -2.4092 3.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -0.2704 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 0.7222 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -0.4856 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 1.4998 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 0.9466 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 0.2921 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 1.2848 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 1.3306 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 1.5190 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 1.8813 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 1.6508 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 2.4559 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 1.9952 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 2.8004 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 2.5701 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -0.4985 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -2.0710 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 -3.6022 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -2.2535 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -1.5070 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -3.1050 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -1.4998 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -1.1710 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -1.8571 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 -3.2914 -2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -0.6843 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -2.0195 -3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 -0.7830 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -2.3396 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -3.9886 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -4.7822 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -2.5032 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -0.8366 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -3.4885 3.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -1.9353 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -2.2299 4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.2674 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 0.1203 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 1.8863 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 1.4627 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 1.4043 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 2.5253 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 1.1921 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 2.6428 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 1.8098 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 3.2476 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0230 3.2912 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 57 1 0 0 0 0 3 20 2 0 0 0 0 4 30 1 0 0 0 0 4 62 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 M END > 70690264 > 1.2 > 3 69 126 67 102 95 134 29 6 40 96 83 8 113 94 101 78 21 39 44 99 23 136 1 18 68 13 79 4 97 129 59 58 5 28 131 63 56 133 41 32 122 54 92 116 117 108 2 72 42 12 47 121 53 50 60 135 88 132 24 104 111 31 86 91 20 84 98 37 80 36 27 64 43 106 46 71 62 75 26 52 33 103 22 89 66 57 73 45 11 49 118 74 110 70 87 128 7 114 15 30 17 76 55 127 77 9 93 48 35 125 34 85 14 107 65 112 16 25 100 38 120 10 115 51 105 82 90 119 130 61 123 19 109 124 81 > 37 1 -0.36 12 -0.29 13 -0.29 14 0.28 16 0.08 17 0.09 18 -0.15 19 0.08 2 -0.53 20 0.47 21 -0.15 22 -0.15 23 -0.14 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 4 -0.53 45 0.15 46 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 8 0.14 9 0.14 > 13 > 9 1 1 acceptor 1 15 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 4 6 9 10 13 hydrophobe 5 5 7 8 11 12 hydrophobe 6 16 17 18 19 21 22 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 24 > 0436A5D800000003 > 69.5564 > 45.671 > 10675989 125 17478900380794939792 10688039 33 18052255386337594231 107951 10 18113909221212558299 12156800 1 17841673479602537223 12597179 24 18340491058610846733 12655364 131 16696978328069679718 12788726 201 18047737471631367290 13402501 40 18130793390783647127 144659 39 18340199709346242610 14747281 78 16886107466146349613 15219462 58 17969776583143333456 16993438 75 18201432623121678055 17980427 23 15141259701996624557 22121540 332 15867151630255134582 238 59 17845093961006458414 27425 322 17967541168124045132 35225 105 18187353316756595935 4058900 60 18053674576808294373 469060 322 18125731329401461934 6669772 16 18190184481487988859 > 593.91 9.54 4.62 3.21 7.18 1.29 -2.05 -7.39 3.15 -6.6 0.34 0.03 2.97 1.68 > 1221.896 > 341 > 2 5 10 $$$$