5471851 -OEChem-09272321073D 82 84 0 1 0 0 0 0 0999 V2000 -2.7278 -0.6984 3.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.9329 -1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 3.1142 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 3.2203 1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 3.1740 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.1006 0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1181 -0.6303 1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0658 0.3486 0.9352 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8837 -1.6827 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -0.9792 1.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0225 1.3607 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.0799 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 0.7408 0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0720 -0.0970 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.7823 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 0.2470 2.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -0.4307 -0.8999 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4054 1.0277 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -1.4808 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9780 -2.2785 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -2.6990 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 0.8424 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 0.8360 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 -0.9720 -2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 2.0577 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5343 -1.9577 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 1.1763 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 1.4768 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -3.1764 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 0.2060 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.3298 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 2.6937 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5182 -1.2346 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3348 0.6479 -2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 -2.2917 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9820 -1.4027 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 1.1581 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -2.5587 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -2.0388 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 -1.6385 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 2.1464 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 1.7872 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -0.0228 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -1.6440 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.2099 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -1.1807 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 1.1041 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 0.6380 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 -0.3483 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 1.7494 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 -1.0387 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -2.9840 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -3.3422 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -3.3198 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 1.6243 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 -0.0832 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 1.5699 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 0.6055 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -1.5466 3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.1029 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.9193 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -0.2650 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 2.1983 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6597 1.2049 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 1.8155 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.8155 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 -4.0793 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -3.1310 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 -3.3204 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 2.7824 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -1.6883 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -0.4635 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 -1.4735 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -0.0034 -2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 1.6832 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 -2.2420 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2549 -3.2984 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1704 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6629 -1.2059 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1697 -2.4223 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2419 -0.7181 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 4.0172 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 59 1 0 0 0 0 2 25 1 0 0 0 0 2 70 1 0 0 0 0 3 25 2 0 0 0 0 4 32 1 0 0 0 0 4 82 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 M END > 5471851 > 1.2 > 1 4 3 5 2 6 7 > 35 1 -0.68 10 0.28 11 0.14 12 -0.14 13 0.06 14 -0.14 17 0.14 18 -0.29 19 0.14 2 -0.65 20 -0.29 21 0.14 25 0.66 26 -0.28 27 0.14 28 0.06 29 0.14 3 -0.57 30 -0.28 31 -0.3 32 0.66 33 0.14 34 -0.3 4 -0.65 5 -0.57 50 0.15 52 0.15 59 0.4 7 0.14 70 0.5 71 0.15 72 0.15 74 0.15 75 0.15 82 0.5 > 11.4 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 3 2 3 25 anion 3 33 35 36 hydrophobe 3 4 5 32 anion 5 13 22 27 30 33 hydrophobe 5 6 7 8 9 10 rings 6 12 14 17 19 20 21 rings 6 6 7 11 12 14 18 rings > 36 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 00537E6B00000001 > 115.9298 > 71.29 > 11578080 2 18341057405836121760 12107698 1 18339925905170702812 12166972 35 17845653630317184202 12236239 1 17917431956543393642 12422481 6 7925639899353319163 1361 4 18200874088701105175 13782708 43 18339931428335309951 13811026 1 18260268551692427354 14856354 85 17275387586886164997 15082195 135 17968674812268080652 15183329 4 15285359509820571119 15799311 1 16056869247955844487 1813 80 15123787366534127273 20775438 99 17906714145446681135 21033648 29 17095242493516040885 22149856 69 18115043943684042153 2260408 40 10159691404658693442 23522609 53 17417552279593894745 23559900 14 17895773836987330014 23569943 247 17479187366858633334 24771293 8 18114462348550134333 249057 25 17632304428096136184 4098825 35 18342737407921226564 4112364 45 17702926150923451248 44317340 157 18272927202523315524 46194498 28 18271806779094875518 6086070 43 14490483005736380223 > 711.52 18.38 3.24 1.96 12.55 1.07 -0.49 -1.98 5.97 -4.51 0.28 0.98 -0.29 1.18 > 1485.641 > 403 > 2 5 10 $$$$