21501875 -OEChem-03282407023D 29 29 0 0 0 0 0 0 0999 V2000 -1.3287 2.9494 -0.0084 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -1.0967 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -1.4681 0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 0.7580 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -1.7665 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 0.4204 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -0.2819 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -1.1532 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -0.3387 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -0.5801 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.8959 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 1.1862 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.2991 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 3.5662 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 0.3901 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 0.3380 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -1.8027 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -1.8162 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.1066 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 0.2950 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 -1.0029 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 0.3039 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -2.7608 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -0.7025 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 -0.6981 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -2.1508 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 4.6595 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 3.2292 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 3.2344 0.9049 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 7 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 21501875 > 0.6 > 1 68 13 83 49 95 24 86 96 54 71 51 58 90 3 26 46 72 45 82 14 81 62 80 28 35 93 50 6 70 44 38 43 17 76 92 63 4 74 34 64 77 39 30 48 23 37 79 94 32 65 53 84 11 66 60 56 57 85 12 41 20 25 91 55 78 16 7 18 36 87 31 61 47 5 69 33 67 52 59 73 15 75 2 89 27 42 88 9 10 40 22 29 21 8 19 > 14 1 -0.33 10 0.72 11 0.72 12 0.72 13 0.37 14 0.23 19 0.4 2 -0.87 23 0.4 3 -0.62 4 -0.62 5 -0.87 6 -0.62 7 0.37 > 5 > 7 1 14 hydrophobe 1 2 donor 1 5 donor 1 9 hydrophobe 4 2 3 4 10 cation 4 3 5 6 11 cation 6 3 4 6 10 11 12 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 014817B300000001 > 32.0648 > 35.566 > 10989021 7 18339360876199889440 11680986 33 17976260458651491275 12032990 46 18410293657168807659 12841375 25 18410574028465107983 187816 3 18040152937386393059 20510252 161 18341332189221973938 20871998 184 18201718410039571767 21029758 11 18410007771233894461 21029758 27 18337396031936161959 21339142 36 18409439285199556261 21339142 51 18336257977456507733 21426921 1 18338798893093969244 21524375 3 17323808755274459184 2297311 6 18341343227609879414 2306618 200 18129384800207850536 23352939 185 18200602500559274480 23402539 116 18343013393829831207 23419403 2 18117252938925312373 23557571 272 18271816679168565892 23598294 1 18264195933500119594 2748010 2 18268127886050208897 3071541 12 18050289464348389129 3071541 250 18265338476495040941 3250762 1 17695639454425387679 573450 72 18116703029304796258 68521 5 18409730634047682245 7364860 26 18051694639913255289 81228 2 18267884808112364025 > 267.06 7.65 3.22 0.59 8.33 4.21 0 -5.24 -0.12 -2.12 0 0.02 0.04 -0.01 > 512.842 > 164.4 > 2 5 10 $$$$