22795200 -OEChem-04252402403D 59 59 0 1 0 0 0 0 0999 V2000 5.0656 2.5650 -0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 4.1962 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -2.5652 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3039 0.4658 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1051 -0.4570 -1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.9298 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9505 1.4524 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9170 2.5879 0.1874 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1244 3.8666 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 1.3181 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 3.4249 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 1.5685 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 0.1347 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0862 0.9174 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -0.9459 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 1.1436 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 -2.2683 0.2125 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1528 -3.4235 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 0.5333 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -3.2688 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9601 0.8379 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -4.4581 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -4.2762 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 0.2084 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -5.4876 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 1.7569 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 1.3799 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 2.5317 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 4.6564 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 4.2221 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 1.7241 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 0.2352 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 2.6400 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 1.1602 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 0.0645 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -0.1617 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 1.3126 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 3.3423 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -0.8810 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 0.7434 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 2.2245 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -2.2188 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -3.5207 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 -4.3664 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 0.9060 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 -0.5533 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -2.3599 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 -3.1404 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -5.3646 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -4.6169 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1203 1.9208 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 0.4473 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6727 -3.3937 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -3.3834 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 -4.1184 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -5.6535 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -6.3917 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -5.3379 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0796 0.0577 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 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 M END > 22795200 > 1.4 > 1 14 25 44 50 30 68 70 41 46 32 31 58 55 27 11 60 7 35 61 47 5 59 36 19 17 42 39 20 40 67 73 53 52 29 28 33 62 24 49 13 71 64 26 66 34 2 72 69 45 12 57 22 63 56 8 43 16 48 23 9 38 54 37 51 4 18 65 10 6 21 15 3 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 4 > 0 > 1 > 0 > 0 > 1 > 3 > 015BD3C000000001 > 20.6464 > 66.031 > 10316853 100 18409168783537921163 10411042 1 18267023843827930636 1100329 8 18410854357039537198 11014199 57 17329428346303945762 12107183 9 17983024349691999097 13533116 47 18342175566264975329 1361 2 18410854339432179627 13773456 30 18338233889787478376 13785724 45 17840036143468816775 15110567 62 18337954489507123219 15483637 11 18121781900545892819 15927050 60 18268148845358881278 19427546 62 18193557993810984432 20028762 73 18272650095734307335 20645477 70 18334009475935508840 3421961 26 18339922624037494496 3882209 13 16891419206588078387 4073 2 18192997234770483961 46194498 28 17749109984715836844 5047190 2 18200578277413600495 5309563 4 18122626050418269498 550186 7 10195186371765747821 6025842 7 18410294731100704692 653340 110 17620188071935205632 > 485.14 15.31 7.62 0.74 39.34 8.77 -0.04 -3.52 -1.54 -7.65 0.41 0.34 0 -0.27 > 943.569 > 293.5 > 2 5 10 $$$$