70029862 -OEChem-04252402103D 75 79 0 1 0 0 0 0 0999 V2000 3.7357 0.0308 4.5571 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.3403 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.1749 1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -2.4794 -1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 0.9274 -2.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 1.3315 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 2.1403 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 4.1049 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 0.0273 0.5549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -2.5130 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -0.2248 -0.7419 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5808 -0.8214 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.6720 1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 -3.5441 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4381 -0.1217 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 -0.0263 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.9538 0.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5929 -3.7527 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -0.8406 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 0.4065 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1648 -0.1648 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -2.0332 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -1.8711 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -0.4608 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -2.8010 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 -2.6949 -2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -4.8952 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 1.0805 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 1.8696 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -2.6520 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.1039 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 2.2899 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 2.8015 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -2.0665 3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 -0.6920 3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 3.6358 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 4.1500 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 4.5690 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 1.9065 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 3.0465 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -0.9124 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 -1.8728 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1122 -0.8275 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 1.7192 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 0.6796 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3751 -0.6720 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7050 0.8834 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5282 -1.0352 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2976 0.5180 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -1.2683 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -4.4399 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -4.2985 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 -1.8369 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 -0.2550 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.0030 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -3.3175 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -2.7622 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 -1.7585 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -3.1663 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -2.5847 -3.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.6848 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -4.7605 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -5.4574 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -5.5120 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 -3.7344 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 1.1788 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 2.5014 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -2.7006 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 1.7710 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 4.8735 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 5.6196 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 2.2430 -3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 1.1179 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 2.7185 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 3.4534 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 69 1 0 0 0 0 6 32 1 0 0 0 0 6 39 1 0 0 0 0 7 28 2 0 0 0 0 8 36 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 22 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 19 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 55 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 2 0 0 0 0 30 65 1 0 0 0 0 31 35 2 0 0 0 0 31 66 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 M END > 70029862 > 1.2 > 1 96 63 92 90 94 47 80 100 12 106 117 82 101 78 83 119 37 102 71 10 43 14 48 120 113 18 104 46 70 56 97 75 103 61 114 41 45 115 110 52 49 24 99 65 85 36 73 87 107 57 53 93 27 105 38 44 72 50 79 59 111 74 19 89 51 67 33 22 68 21 81 112 35 69 109 118 23 88 95 16 55 86 116 84 13 34 28 29 20 6 66 58 76 77 42 17 39 98 15 108 62 26 9 32 8 60 31 30 91 40 3 7 25 64 5 54 11 4 2 > 40 1 -0.18 10 -0.48 11 0.36 13 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.36 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.57 70 0.15 71 0.15 8 -0.36 9 -0.66 > 9.8 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 28 anion 4 14 25 26 27 hydrophobe 6 23 24 30 31 34 35 rings 6 29 32 33 36 37 38 rings 6 6 8 32 36 39 40 rings 6 9 11 12 13 15 16 rings 7 2 10 17 20 22 23 24 rings > 40 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 042C922600000001 > 134.2341 > 71.165 > 10483366 6 18269858505079155468 10675989 125 18340502157002317468 10721379 63 17458628861470730408 11093857 51 18201718483512925438 11763715 3 17274532119057253025 12128747 34 17096070412628300801 13636023 20 17702965659610318444 13636023 51 16877937269742959561 14068700 675 16626897707430349230 14955137 171 18261662736720618848 15082195 135 18271800272436388583 15324884 4 17837184014458914630 15664445 248 18263929843740198234 19319366 153 17823694351359280448 20739085 24 18269251526904604546 21857420 4 17831284022153078092 22149856 69 17775006830585278491 23559900 14 18271527507690380811 27425 322 17389674304037066836 3044373 193 18261940883324605519 3411729 13 18113620122500046544 376196 1 18046357589334661288 44280116 191 12528372388912331659 46194498 28 18335988593008044047 57527306 92 18186796981764719914 6700243 42 16836601980485065230 > 774 13.47 5.83 3.34 33.65 1.09 -2.77 3.13 1.43 -11.07 3.88 -4.2 -1.29 -0.52 > 1659.059 > 425.6 > 2 5 10 $$$$