72669238 -OEChem-05032418463D 75 78 0 1 0 0 0 0 0999 V2000 -3.8657 -1.4592 2.2690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 1.6539 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 1.4007 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 1.0354 -0.3458 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1944 3.5203 -1.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 0.4571 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 0.4069 0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 1.5466 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0542 0.3378 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 1.5023 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 2.1786 0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1501 2.9740 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 0.4342 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 2.0542 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 3.5606 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.8542 -2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 -1.1476 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 1.3555 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 1.3054 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -0.3182 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -0.5587 0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7249 -0.8169 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 -1.2222 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 -0.1536 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5313 0.4246 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -1.8107 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -1.9618 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5962 -0.8932 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5304 0.0327 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 1.0757 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -2.5382 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -2.2362 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5809 -1.7973 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -3.6913 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -3.3892 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -4.1168 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 0.8970 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 0.4610 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 2.0178 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 2.3280 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 3.0426 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 3.6768 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 1.3672 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -0.3972 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 2.8036 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 2.5718 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 4.2532 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 3.9705 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 0.7963 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 1.8716 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 0.2357 -3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -1.2787 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 -1.7485 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -1.5748 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 4.4653 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 0.3740 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -0.1147 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 -1.2589 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -1.5776 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 0.5511 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 1.1675 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 -2.6707 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4987 -0.7640 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 -0.4026 3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 0.9088 3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2551 -0.7015 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 1.5014 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9109 1.8952 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9150 0.3521 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 -2.2183 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -1.7034 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4712 -2.3729 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -4.2581 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -3.7225 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -5.0149 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 55 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 32 35 2 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 72669238 > 1.6 > 1 120 58 128 147 30 150 115 96 68 43 129 48 83 139 91 76 18 28 141 37 132 64 113 60 26 65 49 52 81 94 21 138 40 90 55 151 131 67 98 24 39 134 111 11 2 143 140 35 31 130 10 12 127 13 16 118 61 110 116 149 74 119 3 152 86 45 99 144 57 15 32 73 103 121 108 107 22 44 71 104 101 124 114 27 137 72 66 54 122 135 92 136 51 79 117 123 146 109 126 23 29 50 78 85 25 6 70 112 148 47 106 87 63 80 75 19 69 93 4 20 33 56 88 100 125 8 142 41 102 17 77 105 95 38 36 7 145 59 34 84 9 97 14 82 53 5 133 42 46 62 89 > 40 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.44 23 0.18 24 -0.15 26 -0.14 27 -0.15 28 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.81 5 -0.9 55 0.36 56 0.37 6 -0.48 60 0.15 62 0.15 63 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.27 9 0.27 > 10.2 > 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 25 29 30 hydrophobe 3 9 16 17 hydrophobe 6 20 23 24 27 28 33 rings 6 26 31 32 34 35 36 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings > 36 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 0454D83600000001 > 111.6848 > 60.896 > 10864689 126 18189899704225188175 11135609 12 18187639249882966368 117089 54 18196949776555326526 11828532 37 17096098020683510819 12202916 173 18187078477283188794 12422481 6 17273420465424802821 12596602 18 17203611449817033986 12623949 98 18115603684985422839 12758862 65 18336259128855988152 13402501 40 18259704510121195130 13533116 47 18341619252278339953 1361 2 18412830166133342135 13751561 76 18408605842934298058 13761468 95 13636425997479600979 13782708 43 17530965787006369401 14028597 1 17203618094110303115 14556957 393 14490473050324383751 15297060 5 17917419970154931506 15328829 1 17417798583394219591 15510800 12 18334021579100549842 19301679 30 18339360768857582892 19319366 153 17914338128323249513 1979834 28 18342739632957086770 20771845 140 18273212024149396788 21197605 99 18412544323580820290 21623969 137 18410291411053710818 22149856 69 18271817778337581952 23559900 14 17823417283398907745 3178227 256 18411415159303251072 3737641 26 18057320592379131310 3886686 26 17695927526988400577 394071 54 17989203750540791654 404807 14 17978240361788295059 439807 62 17240758488779020409 4461854 278 18272652389700641054 46194498 28 17894630374722292820 5309563 4 18338241444571810646 6695519 79 17415524754735327722 86090 222 18259992578057588067 9962374 69 18266167517226637607 > 711.07 19.32 4.24 2.14 7.4 1.42 0.09 8.68 10.95 -4.16 -1.67 -0.46 0.36 2.78 > 1490.036 > 400.7 > 2 5 10 $$$$