70679364 -OEChem-03282421023D 62 63 0 0 0 0 0 0 0999 V2000 1.0651 -3.6841 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -2.2633 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 2.9356 0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 0.9659 -0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0015 4.1360 0.1615 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1198 5.2566 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -0.6777 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 4.1734 0.0715 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8246 0.3389 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 0.3343 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.0633 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 1.7354 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 -0.9997 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 1.6690 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -2.4014 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1066 3.0656 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 -2.3622 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6239 3.0020 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -3.8831 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -2.8516 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -5.1181 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -3.0547 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -5.3211 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 -4.2896 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.9792 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 0.5529 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 1.7689 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 0.5369 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 2.9686 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 2.9526 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 1.7368 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.8196 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 0.8810 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 0.8961 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5964 -0.1828 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 -0.2475 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 -1.5952 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -1.6326 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 2.2655 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5524 2.3077 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -0.4836 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.4140 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7674 1.1561 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8871 1.0764 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -2.9929 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -2.9374 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8142 3.5877 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7287 3.6555 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -1.8211 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.8230 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9517 2.5120 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0351 2.4469 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0468 4.0113 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.9209 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 -5.9251 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -6.2822 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -4.4681 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -0.5751 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 -0.3571 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 3.9144 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7900 1.6874 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 2.9623 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 25 2 0 0 0 0 3 32 1 0 0 0 0 3 62 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 61 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 70679364 > 1.2 > 1 84 108 12 70 48 89 19 85 87 45 27 23 65 82 100 92 50 119 124 22 20 102 132 25 75 72 76 99 26 127 52 113 61 29 134 104 129 34 95 63 37 47 21 74 131 17 135 98 10 103 71 121 81 66 55 120 116 112 13 36 110 106 11 128 114 123 41 91 4 31 43 122 58 97 115 6 59 8 94 111 15 96 133 18 5 125 46 60 126 93 78 80 57 101 42 88 30 64 77 32 109 90 7 39 33 83 107 86 69 51 117 28 40 35 130 118 2 56 79 68 73 16 54 44 105 49 38 3 24 9 67 14 53 62 > 32 1 -0.36 17 0.28 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.54 26 0.12 27 0.09 28 -0.15 29 -0.15 3 -0.65 30 0.13 31 -0.15 32 0.63 4 -0.57 5 -0.52 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.52 60 0.15 61 0.15 62 0.5 7 -0.55 8 0.91 > 15 > 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 3 3 4 32 anion 6 19 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04367B4400000001 > 85.6941 > 61.038 > 10454371 7 18340211894985846190 10864689 126 18341051796925226760 11410812 94 18337953528563226880 11621639 254 18341888645433140559 12888983 3 17843392137295842488 13726171 33 18336830801207310408 14040222 383 18411414025052213608 14114211 80 18129666271217219443 14747282 140 18408603678069417869 14790565 3 18339360769332037763 15152005 290 18410854322194307222 15198563 99 18056463179411063607 15400415 2 18267299837651223560 155225 6 18266459793824792129 15685185 35 18408598159078796357 16126227 98 18410857655273155640 19053607 189 18267570317500555474 21057603 308 17986383396174888473 21133410 127 17971473988336436172 23569914 152 10989916263273383137 23569914 2 16229682600604148461 23569943 247 9078527345344756357 437795 171 17899971634537998956 4403749 210 18407758123088509581 44802255 64 17774727584295694550 5265222 85 18411700950532430497 53794403 172 17835520423639500143 57591035 28 17973977804669037383 5776283 40 18413385458175574992 59567204 34 18338517560157141010 636775 72 18266178512881070048 > 613.37 26.88 8.63 0.7 106.27 2.7 0.01 -42.71 2.07 -14.31 0.55 0.07 0.27 -1.61 > 1265.747 > 351.3 > 2 5 10 $$$$