70271696 -OEChem-04262421263D 51 51 0 1 0 0 0 0 0999 V2000 0.4276 2.1992 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 -0.5431 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -2.8253 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -4.4030 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.6102 1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8206 0.1405 -0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8924 3.9660 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -0.8687 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 3.9315 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -1.8238 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.6701 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 1.1096 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 1.0208 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -0.3637 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 0.8362 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 5.2946 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -2.7908 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 0.0055 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -1.3790 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -1.1944 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -2.2543 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -2.0891 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -3.2489 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 1.9535 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 0.7098 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 4.2820 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 4.7200 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 -1.4627 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6947 -0.3363 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 3.6273 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 3.1952 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 -1.2521 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 -2.4033 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 2.9974 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.6870 2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 3.3582 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 1.8395 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 1.6510 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.5794 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 1.6842 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 5.6294 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 6.0449 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 5.2474 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7033 -3.4007 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0924 -2.2528 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 -3.4640 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 0.0941 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -2.3097 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -3.2479 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -1.1231 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -3.5610 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 23 1 0 0 0 0 3 51 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 M END > 70271696 > 1 > 3 46 100 112 101 26 116 94 5 51 52 88 103 113 117 75 12 109 118 33 20 36 84 58 89 98 102 6 96 57 104 70 45 77 90 23 27 4 110 30 16 55 34 72 119 13 111 115 62 97 44 14 38 18 7 59 105 83 35 11 67 95 8 76 78 48 22 120 2 28 24 40 25 1 49 81 19 85 61 15 42 107 66 37 86 74 47 53 69 80 9 79 108 93 50 10 91 73 99 56 32 60 54 43 29 87 17 41 121 64 21 71 92 68 31 39 114 106 63 65 82 > 21 1 -0.36 13 0.08 14 0.08 15 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.18 22 -0.14 23 0.71 3 -0.65 4 -0.57 40 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 51 0.5 6 0.28 > 10 > 8 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 6 13 14 15 18 19 20 rings > 23 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 043042D000000003 > 63.5858 > 40.653 > 10670039 82 18197791995180075758 11045515 52 18266737970266340132 11049842 53 17835234928752917352 11488393 25 18189632694275512712 12403259 118 17754427356714414577 12788726 201 17544464268001864915 12839892 36 17761487397963820579 13140716 1 17912636105913515122 13540713 4 18261946436659349087 15042514 8 17695353576980318402 18785283 64 18191868031585020994 20101258 96 18267595606209932512 20600515 1 18124615088722996391 20739085 24 18200887183491303218 21029758 27 18271241599790053366 21049683 271 18411984654907994940 21304303 282 17180515988979376278 21641784 216 18122922936423084068 23175994 123 18270117899260017639 23366157 5 18264476450662478959 23559900 14 18260264157988395231 4409770 3 17473539149228293845 458136 41 18051982707843827657 5047190 48 17543355307193018579 59554788 248 17683217511594359797 6442390 28 17547300359418812363 81228 2 17553490180423332905 > 449.85 9.23 6.7 1.58 12.65 0.81 -0.63 -6.1 -1.46 -12.49 2.15 0.02 1.39 2.45 > 900.127 > 267.2 > 2 5 10 $$$$