16758035 -OEChem-04192422013D 95100 0 1 0 0 0 0 0999 V2000 3.7138 -2.6206 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -1.2677 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -0.7323 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 2.5054 2.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 2.9995 1.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 -0.4829 -1.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 3.6163 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 4.1570 -2.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 3.8161 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -0.9716 1.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6641 -2.1200 2.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5847 -1.2001 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1285 -3.2749 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -1.6194 3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -0.4320 2.3826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4214 0.4031 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 -0.7721 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.7035 2.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.5266 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 -4.1686 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -4.2156 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 1.3809 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.3722 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 0.9022 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 0.9716 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -0.8040 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 1.7443 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 1.8446 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 0.0298 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 1.3080 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -2.1724 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.4674 -3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 2.1731 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 3.3132 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 0.3133 -1.3946 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5255 -2.1879 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 1.7008 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5071 -0.4799 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 3.9915 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 0.4202 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -2.9943 -3.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -0.6324 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 5.3258 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 -2.9559 -4.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -4.0481 -3.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3699 -1.4175 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1565 -1.0421 2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9702 0.3017 3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2510 -1.8784 3.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.4337 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -2.3935 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -1.2800 3.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 -0.1584 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 1.6539 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -0.9130 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -0.8043 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -4.5664 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -3.6513 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 -5.0224 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -3.7135 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -4.6137 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -5.0597 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 1.3772 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -2.5606 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -2.8747 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 1.7118 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 2.0149 -4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 0.4051 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 3.1720 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.4668 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 2.3378 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5692 -1.4794 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4745 0.0110 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 -0.5742 -3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 0.9503 -3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 0.9469 -3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 4.5840 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -1.1811 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 0.3454 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 5.5734 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 6.0931 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 5.3038 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -3.9076 -5.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -2.1638 -4.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -2.7673 -5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -4.2841 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -4.9889 -3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -3.7349 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5350 -2.4085 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 0.5707 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 0.3021 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4851 1.0788 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3590 -2.8348 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2095 -1.3534 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -2.0941 4.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 39 1 0 0 0 0 6 29 1 0 0 0 0 6 35 1 0 0 0 0 7 34 1 0 0 0 0 7 77 1 0 0 0 0 8 34 2 0 0 0 0 9 39 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 50 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 53 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 18 54 1 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 30 33 1 0 0 0 0 31 36 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 33 69 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 40 1 0 0 0 0 36 41 2 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 42 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 43 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 46 47 2 0 0 0 0 46 89 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 M END > 16758035 > 1.2 > 1 38 20 15 21 18 11 35 43 14 31 22 19 6 41 16 39 7 12 13 4 26 9 8 42 29 33 2 3 36 44 17 23 5 37 34 27 40 32 10 24 25 30 28 > 50 1 -0.56 10 0.42 12 0.34 13 0.28 15 0.2 16 -0.12 17 0.45 18 -0.29 19 0.14 2 -0.36 22 0.47 23 0.08 24 0.09 25 -0.29 26 -0.14 27 0.08 28 -0.12 29 0.08 3 -0.57 30 0.03 31 0.28 32 0.14 33 -0.18 34 0.71 35 0.42 36 -0.29 37 -0.29 39 0.66 4 -0.57 41 -0.28 42 0.14 43 0.06 44 0.14 45 0.14 46 -0.29 47 -0.28 48 0.14 49 0.14 5 -0.23 54 0.15 6 -0.36 63 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 77 0.5 8 -0.57 89 0.15 9 -0.57 > 11.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 10 1 10 11 12 13 14 15 16 17 18 rings 3 13 20 21 hydrophobe 3 41 44 45 hydrophobe 3 47 48 49 hydrophobe 3 7 8 34 anion 6 2 10 16 22 23 24 rings 6 23 24 26 27 29 30 rings 6 6 29 30 33 35 37 rings > 49 > 1 > 4 > 1 > 0 > 0 > 1 > 4 > 00FFB51300000001 > 171.1272 > 86.413 > 11513181 2 17557966382597066054 12156800 1 14217826177122287356 12422481 6 17773877507013637099 12633046 712 16951942017443730515 131258 43 18192445086865767942 13726171 33 17556873729573274596 15721738 202 17676497163359898297 15815584 197 18198343949553131863 19315092 285 16660637440828863369 19319366 153 18263928911093575990 20764821 26 18124009472232361222 22121540 332 17176043643829357275 4144715 1 17677326088033010677 57527358 35 17168147815150155557 > 955.57 13.44 5.67 4.06 24.31 2.69 2.68 -6.09 -11.89 -3.51 1.94 2.01 -3.02 -2.26 > 2090.822 > 516.7 > 2 5 10 $$$$