71002206 -OEChem-04242404403D 51 54 0 1 0 0 0 0 0999 V2000 -5.0928 1.2374 2.4439 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -3.4572 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 0.5137 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 -1.8919 -1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3327 1.7583 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 2.2500 -1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 3.3658 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.5832 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 1.3409 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 -1.5962 0.6396 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.2307 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -1.0670 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.2144 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 0.1166 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -1.0095 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 0.2477 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 0.5767 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -2.2409 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 -0.0128 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -1.3505 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 1.4040 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.3721 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 0.9971 0.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2537 -0.8256 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -2.0854 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 2.6378 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 1.6225 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 2.7547 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 2.3160 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 -2.9750 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 -0.9710 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -2.7423 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 -2.9402 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -1.9380 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 1.6354 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 -0.5547 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8026 -1.4378 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6084 -1.7268 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 -3.1608 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 3.5415 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 3.7399 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 0.3980 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -3.4681 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 -3.5605 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 -3.0293 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 0.0199 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -0.8767 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 -1.5636 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1769 -2.2631 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 2.6986 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 3.1226 -1.9077 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 23 1 0 0 0 0 3 42 1 0 0 0 0 4 25 1 0 0 0 0 4 49 1 0 0 0 0 5 27 1 0 0 0 0 5 50 1 0 0 0 0 6 29 1 0 0 0 0 6 51 1 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 29 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 71002206 > 0.8 > 1 7 5 8 4 9 2 3 6 > 38 1 -0.19 10 -0.81 11 0.44 12 -0.14 13 0.08 14 0.34 15 -0.15 17 -0.15 18 0.62 19 -0.14 2 -0.57 20 -0.12 21 0.31 22 -0.14 23 0.67 24 0.41 25 0.42 26 -0.15 27 0.08 28 -0.15 29 0.66 3 -0.68 30 0.27 31 0.27 34 0.15 35 0.15 4 -0.68 40 0.15 41 0.15 42 0.4 49 0.4 5 -0.53 50 0.45 51 0.5 6 -0.65 7 -0.57 8 -0.47 9 -0.62 > 5.2 > 16 1 1 hydrophobe 1 10 cation 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 29 anion 5 8 11 12 13 14 rings 6 16 21 22 26 27 28 rings 6 8 13 17 18 19 20 rings 6 9 12 14 15 16 21 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043B685E00000001 > 106.8893 > 81.512 > 10 15 18261968387878587609 10595046 47 18266741470685856758 10675989 125 15884041039291555709 11405975 8 18410013251807343194 11756154 67 17978514127541549166 12107183 9 18265896861198744930 12236239 1 18260546753191992690 12403260 363 18411699919724006917 12422481 6 18336547118960352284 13073987 5 18410012169454485458 13782708 43 17748827380426347474 13785724 45 18052826845581766006 14118638 360 18339644546284521100 14347332 77 18342171224063465167 14466204 15 18411698755756364234 14790565 3 18409732863394424946 15021287 119 17676211251545106716 15183329 4 18411704274836649718 15196674 1 18411140259662754238 15250474 111 18269546303638085118 15419008 42 17913487943783185788 15420108 30 17262451600341012864 1577012 14 18342462547004364600 17844677 252 18409736183345765252 19958102 18 18334285492224804663 21065198 57 18337955692113316206 21130935 74 18272651225627321138 21236236 1 18342180003160864023 21279426 13 18410857621003159806 21315763 129 18411982459720926590 21315764 268 18336261327288723829 21421861 104 18113605786990989248 21859007 373 17970330539093111860 23522609 53 18120969236951772876 23559900 14 18271242828256247072 23569943 247 16734086965438780618 3004659 81 18408046208905754918 32027 91 17699864920803561222 335352 9 18410857616792686014 350125 39 18412266172681416961 3680242 22 18338521842076167546 4073 2 18042690692460428202 4144715 1 18335710437819883946 4197921 191 18335706086674868132 4214541 1 18411985796947458173 460360 51 18265357103989756210 5080951 261 16128074738031718263 5104073 3 18411986896490637786 6057620 51 17830737921456552750 6086070 43 18189031166920719677 7226269 152 17988924414405014720 9996256 80 18411982489885787943 > 599.74 16.51 3.61 1.14 8.05 0.14 -0.66 -0.64 -2.95 -0.44 0.23 -1.16 -0.32 -1.66 > 1309.155 > 334.1 > 2 5 10 $$$$