69716835 -OEChem-04182423183D 51 53 0 1 0 0 0 0 0999 V2000 0.0813 -4.5344 -0.0624 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -1.1518 1.1551 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 5.1379 0.2138 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 0.1409 -0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 3.5662 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 2.2524 1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -1.1892 -0.8552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 1.3494 -0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8868 1.7620 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -0.9389 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.5561 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -3.1329 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 -2.6697 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -3.9286 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -2.6532 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 -1.4186 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -2.4917 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 -2.5156 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 2.0476 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -0.3974 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -1.0551 2.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 2.4020 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.0366 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.5572 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 1.8207 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 1.6379 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 3.2061 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.0234 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 3.8074 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.2273 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 0.9616 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 2.6533 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -4.7136 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -3.7894 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -3.1332 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -0.9577 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -2.8760 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 2.8874 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 1.1733 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 2.3061 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -0.1481 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -0.8351 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.7978 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -4.3837 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -3.1768 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -3.9488 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0338 1.4197 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 1.0479 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 3.8183 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 3.4922 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 4.2632 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > 69716835 > 1 > 1 22 116 70 37 111 24 45 88 11 27 73 16 54 20 10 33 96 43 75 106 82 34 26 31 56 87 110 76 108 79 86 40 17 133 58 128 105 132 103 38 48 121 7 123 78 41 93 67 53 114 36 55 50 124 69 77 25 134 39 13 94 125 57 66 52 12 23 89 63 120 65 59 119 60 118 136 47 21 44 4 28 35 95 115 15 101 99 19 92 64 49 100 126 81 113 85 102 127 51 32 122 61 30 46 14 42 29 5 130 98 97 90 72 2 91 112 80 62 9 135 68 3 137 84 117 18 8 131 107 138 6 104 74 71 83 109 129 > 35 1 -0.33 10 0.08 11 -0.14 12 0.1 13 -0.14 14 0.41 15 -0.15 16 -0.15 17 0.05 18 -0.15 2 -0.08 20 0.33 21 0.14 22 0.66 23 0.05 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.19 35 0.15 36 0.15 37 0.15 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.5 6 -0.57 7 -0.57 8 0.34 > 8 > 9 1 19 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 22 anion 5 2 7 13 17 20 rings 6 10 11 12 15 16 18 rings 6 23 25 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0427CB6300000001 > 67.1477 > 45.736 > 100830 39 17473257056605104128 10256941 240 17759762182309999805 10439779 11 18265313054895002154 10670039 82 17687194497019116156 12100795 323 18335134353534458261 13122387 1 18121777227367831868 13590594 115 16969421812689310843 13761468 95 17686057601779302324 13773456 30 18337091458615466021 14466204 15 18193548978938153690 14468879 13 18187357787880666123 15210252 30 17975141937762447622 16067690 210 14854722423095212485 17921350 177 18129956584972290444 19930381 70 18411130342973716331 20764821 26 18411134727576325204 21315764 21 18341607071323762537 21344244 78 16744494753624101507 21860390 5 17981599364803884511 22113638 7 18052812551085916930 23536364 44 18053139205551485358 238 59 18341321206959228515 25019877 29 16117720873230396238 354706 35 17836902852920176900 463206 1 15601168553895425408 469060 322 17110170858733191250 5081480 168 17199425562101018798 550186 7 17549277264583970420 6086070 43 18191300481801630311 6287921 2 18117580610722738798 6608658 132 16893713329167436132 9981440 41 18191566739592270827 > 574.64 8.86 7.17 1.59 3.39 1.5 -0.16 8.1 2.51 -5.26 -0.05 1.49 -0.41 1.62 > 1201.007 > 331.5 > 2 5 10 $$$$