NE6 water with contaminant 72 15OL HO 1 0.300 0.299 6.499 15OL OH 2 0.300 0.242 6.576 15OL C01 3 0.300 0.322 6.692 15OL H11 4 0.211 0.385 6.692 15OL H12 5 0.389 0.385 6.692 15OL C02 6 0.300 0.234 6.816 15OL H21 7 0.389 0.171 6.816 15OL H22 8 0.211 0.171 6.816 15OL C03 9 0.300 0.321 6.941 15OL H31 10 0.211 0.384 6.941 15OL H32 11 0.389 0.384 6.942 15OL C04 12 0.300 0.232 7.065 15OL H41 13 0.389 0.169 7.065 15OL H42 14 0.211 0.170 7.065 15OL C05 15 0.300 0.319 7.190 15OL H51 16 0.389 0.382 7.191 15OL H52 17 0.300 0.255 7.278 15OL H53 18 0.211 0.382 7.191 25OL HO 19 0.900 1.199 6.499 25OL OH 20 0.900 1.142 6.576 25OL C01 21 0.900 1.222 6.692 25OL H11 22 0.811 1.285 6.692 25OL H12 23 0.989 1.285 6.692 25OL C02 24 0.900 1.134 6.816 25OL H21 25 0.989 1.071 6.816 25OL H22 26 0.811 1.071 6.816 25OL C03 27 0.900 1.221 6.941 25OL H31 28 0.811 1.284 6.941 25OL H32 29 0.989 1.284 6.942 25OL C04 30 0.900 1.132 7.065 25OL H41 31 0.989 1.069 7.065 25OL H42 32 0.811 1.070 7.065 25OL C05 33 0.900 1.219 7.190 25OL H51 34 0.989 1.282 7.191 25OL H52 35 0.900 1.155 7.278 25OL H53 36 0.811 1.282 7.191 35OL HO 37 0.300 0.299 2.801 35OL OH 38 0.300 0.242 2.724 35OL C01 39 0.300 0.322 2.608 35OL H11 40 0.389 0.385 2.608 35OL H12 41 0.211 0.385 2.608 35OL C02 42 0.300 0.234 2.484 35OL H21 43 0.211 0.171 2.484 35OL H22 44 0.389 0.171 2.484 35OL C03 45 0.300 0.321 2.359 35OL H31 46 0.389 0.384 2.359 35OL H32 47 0.211 0.384 2.358 35OL C04 48 0.300 0.232 2.235 35OL H41 49 0.211 0.169 2.235 35OL H42 50 0.389 0.170 2.235 35OL C05 51 0.300 0.319 2.110 35OL H51 52 0.211 0.382 2.109 35OL H52 53 0.300 0.255 2.022 35OL H53 54 0.389 0.382 2.109 45OL HO 55 0.900 1.199 2.801 45OL OH 56 0.900 1.142 2.724 45OL C01 57 0.900 1.222 2.608 45OL H11 58 0.989 1.285 2.608 45OL H12 59 0.811 1.285 2.608 45OL C02 60 0.900 1.134 2.484 45OL H21 61 0.811 1.071 2.484 45OL H22 62 0.989 1.071 2.484 45OL C03 63 0.900 1.221 2.359 45OL H31 64 0.989 1.284 2.359 45OL H32 65 0.811 1.284 2.358 45OL C04 66 0.900 1.132 2.235 45OL H41 67 0.811 1.069 2.235 45OL H42 68 0.989 1.070 2.235 45OL C05 69 0.900 1.219 2.110 45OL H51 70 0.811 1.282 2.109 45OL H52 71 0.900 1.155 2.022 45OL H53 72 0.989 1.282 2.109 1.34724 1.55566 10.00000