8636281 -OEChem-04252407163D 53 55 0 1 0 0 0 0 0999 V2000 6.7389 3.1950 -0.6209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -1.8787 -0.9598 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 2.3039 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -1.8790 0.5109 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4470 0.6124 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 -0.1906 -0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -1.9959 0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8827 -1.4652 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -0.7060 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.6291 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -1.3884 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -0.7026 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 0.4967 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.3317 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 0.2673 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -2.4203 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -0.2222 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5037 0.5037 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 1.7030 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 -0.4279 2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 1.7065 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 0.4644 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8569 -0.5447 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 1.9556 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 0.1420 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5013 -0.3626 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9353 0.8061 2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 2.9882 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -2.7153 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -1.2500 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 -2.7990 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -0.4873 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -2.1943 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -2.8017 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -3.5941 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -1.9803 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -1.6331 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 0.5371 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -3.4331 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4493 0.4911 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 2.6325 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -0.7335 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 -1.2679 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 0.8594 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 -0.9365 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2971 0.2845 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5531 -0.6129 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 1.5992 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 0.5451 3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 1.2061 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 3.7921 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 3.4106 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 2.5931 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 27 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 4 1 M END > 8636281 > 1 > 1 139 52 160 8 157 81 69 68 151 91 55 137 154 141 159 7 85 150 135 130 21 148 132 9 42 82 142 129 158 122 88 5 92 117 67 16 128 65 72 47 131 37 22 57 49 107 123 95 2 110 56 97 29 73 39 11 145 62 25 63 87 28 152 126 143 156 111 136 30 118 155 61 75 58 34 109 134 84 77 45 93 125 40 138 99 80 144 60 48 83 71 115 35 114 108 112 116 13 70 38 51 149 33 119 64 32 76 24 124 89 90 27 31 96 153 146 113 18 103 74 98 44 133 53 17 26 79 86 100 50 101 20 104 121 127 105 19 120 106 23 102 140 46 94 66 43 12 41 10 15 14 147 4 36 54 59 3 6 78 > 37 1 -0.18 11 0.05 12 -0.15 13 -0.15 14 0.44 15 0.12 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.08 20 0.14 21 0.18 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 28 0.06 3 -0.57 30 0.45 31 0.45 37 0.15 38 0.15 39 0.15 4 -0.91 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.24 6 -0.57 7 0.65 8 0.68 9 -0.14 > 8 > 7 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 5 2 6 11 14 16 rings 6 15 17 22 23 25 26 rings 6 9 12 13 18 19 21 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0083C77900000001 > 99.5031 > 35.521 > 10 15 17749667489283287148 10670039 82 17274829025893390056 10906281 52 18201726120186382463 11101153 10 18411982451194717733 11112241 14 17821726143788007363 12403259 118 18196077851201909202 12523318 42 16660653989596453955 12596602 18 17822287963901285491 13533116 47 17968651614917982610 13583140 156 17821730524348446735 13782708 43 12391216249913600189 13911987 19 18341598314360070183 1454969 45 18273491287102224087 14784336 7 17487045924258994113 14840074 17 18343022215713548293 14856354 85 15913325827875983165 15183329 4 16917358051933905006 15575132 122 18342173337076579093 15685185 35 17900264405980246780 17844677 252 18268151963752888990 17980427 23 18189344485307371565 19319366 153 18335412479175442130 20511986 3 16370993097425396267 21033650 10 15769510775787733842 21315759 40 17561079173051108726 21315764 371 16588029004640614792 21424621 283 16879621571929702741 23198884 109 16415764136649470518 23522609 53 17845675697305692592 23559900 14 16877947152863491149 497634 4 17346317073071822317 5104073 3 18115871802075740520 550186 72 18411699863969709717 5912855 24 18337382859441458926 > 561.13 18.47 2.98 1.7 12.54 1.03 1.08 6.36 -1.03 3.92 0.1 -2.25 -0.25 -1.76 > 1173.662 > 320.9 > 2 5 10 $$$$