5280791 -OEChem-05042413063D 96 96 0 0 0 0 0 0 0999 V2000 -11.8111 -0.3069 -1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1072 -1.1429 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1123 -0.8978 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3138 -0.3435 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5091 -1.2820 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0836 -0.8122 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7746 -0.9047 -2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0933 1.1559 -2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9766 0.1815 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6604 -0.9339 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6533 0.9510 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3323 1.5155 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 2.9141 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1585 0.8880 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 1.4175 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 0.7056 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 1.1518 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 2.5520 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 0.2893 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5457 -0.0393 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5364 0.2684 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4143 -0.9668 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8838 0.9604 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.5118 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7503 2.2835 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8434 -2.3080 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 -0.5565 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0839 2.9104 -2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3036 3.2723 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.4237 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9312 -1.2804 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6868 -0.7977 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -0.2015 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 -1.4959 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -1.0639 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -0.8502 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5304 -2.9088 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 -0.6185 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 -1.3307 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -2.4633 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8627 -2.2143 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5734 -0.9194 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4227 0.1532 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0187 -1.4882 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1523 -0.8754 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5284 -2.3746 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2079 -1.0217 -3.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8947 -0.2634 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4349 -1.8930 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5158 1.2067 -3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7976 1.6442 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1757 1.7558 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2103 -0.0876 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1055 -1.8327 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5829 -1.0596 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0105 -0.0735 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4114 1.2818 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3009 2.8901 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5627 3.5464 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2961 3.4292 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1862 -0.1326 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7448 2.4262 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 -0.3085 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 3.2857 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 2.6679 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 2.8271 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.7011 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0941 -0.5112 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1547 0.9040 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3680 0.8611 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0049 -0.6543 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4640 0.2903 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 1.4750 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0420 -3.0505 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6450 -2.7219 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2143 -2.2149 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 0.4427 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2293 3.5176 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7894 3.5501 -3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7160 2.1528 -3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1621 3.7958 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5394 4.0186 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6190 2.8358 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0669 -2.2780 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 -1.3870 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5788 0.2099 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 0.7887 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 0.1679 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 -2.9296 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 -3.3854 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -3.5458 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.3914 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8269 -2.3368 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -3.1983 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -2.5783 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -2.7380 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 10 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 11 2 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 61 1 0 0 0 0 15 16 2 0 0 0 0 15 62 1 0 0 0 0 16 17 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 24 1 0 0 0 0 19 67 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 68 1 0 0 0 0 20 69 1 0 0 0 0 21 23 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 72 1 0 0 0 0 24 30 2 0 0 0 0 24 73 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 31 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 33 1 0 0 0 0 30 85 1 0 0 0 0 31 32 2 0 0 0 0 31 84 1 0 0 0 0 32 34 1 0 0 0 0 32 86 1 0 0 0 0 33 35 2 0 0 0 0 33 87 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 40 1 0 0 0 0 36 39 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 39 2 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > 5280791 > 1.4 > 1 77 15 23 103 16 73 81 108 104 89 87 41 105 96 82 45 7 79 34 72 60 56 57 59 112 109 17 5 25 100 93 106 102 26 27 2 46 63 10 66 92 107 38 31 94 35 83 114 32 61 111 75 14 6 74 95 39 99 30 40 52 47 48 33 54 64 43 53 68 80 42 71 13 3 97 51 58 4 110 70 67 49 55 85 91 98 24 62 90 50 65 28 69 36 101 21 22 76 20 44 88 84 113 11 115 9 86 18 29 78 8 37 12 19 > 52 1 0.14 10 0.14 11 -0.15 12 -0.14 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 20 0.14 21 0.14 22 -0.28 23 -0.29 24 -0.15 25 -0.28 26 0.14 27 -0.15 28 0.14 29 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.14 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.14 40 0.14 5 0.14 53 0.15 57 0.15 6 -0.28 61 0.15 62 0.15 63 0.15 67 0.15 72 0.15 73 0.15 77 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.15 92 0.15 93 0.15 > 13.8 > 9 1 13 hydrophobe 1 18 hydrophobe 1 26 hydrophobe 1 37 hydrophobe 1 40 hydrophobe 3 1 7 8 hydrophobe 3 25 28 29 hydrophobe 4 20 21 22 23 hydrophobe 6 1 2 3 4 5 6 rings > 40 > 0 > 0 > 10 > 0 > 0 > 1 > 1 > 0050941700000001 > 86.8276 > 45.702 > 12013929 2 14057007104732032432 12013929 94 17775282747488510579 12559415 86 12967137081920246690 12559415 90 15936406728631841527 15219723 13 11312058746926015724 21026386 80 16009021737049377755 232437 2 17847057762658769235 3092352 35 18059573556525281202 57303763 39 17131824392128533735 57828716 42 18273494581294699795 59584819 82 16702007727353870015 9663363 56 16443066088667541002 > 823.18 95.72 2.77 1.96 88.4 1.39 -1.53 9.87 -38.96 8.15 -0.39 -5.14 0.85 -8.06 > 1636.772 > 485.9 > 2 5 10 $$$$