40490647 -OEChem-05132414163D 54 53 0 1 0 0 0 0 0999 V2000 -5.4007 0.0233 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -2.3427 -1.3459 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0080 -2.8048 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 1.3696 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 1.5707 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 0.0602 0.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0624 2.8667 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3051 -0.0539 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 2.9476 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 2.4938 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -2.5832 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -2.4165 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.8508 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -2.3297 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 -2.7071 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 2.5992 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 -0.4129 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -1.8610 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 0.7978 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 2.1467 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8054 0.3786 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 0.9197 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -2.5129 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 2.2153 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 1.4065 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.7131 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 1.5663 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -0.7904 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 3.7195 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 3.0040 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 0.7578 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 -0.9906 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -0.0290 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 3.3824 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 2.5752 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -0.8232 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.8892 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -3.5965 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -3.1179 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -1.4121 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 1.7599 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 0.8201 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -1.3070 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -3.0090 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -3.7333 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 3.6104 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -0.3457 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 0.0399 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -2.2791 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.3361 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 0.1156 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 2.8258 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 0.4996 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 1.4623 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 36 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 40490647 > 1.6 > 1 99 80 3 9 40 93 11 38 43 70 95 44 5 4 45 32 34 65 62 83 42 23 27 20 92 64 90 81 21 86 78 24 89 33 82 76 19 79 15 6 58 39 73 63 10 74 14 46 12 101 54 47 17 67 51 77 8 57 30 72 96 91 37 2 102 100 22 87 50 16 94 66 60 36 61 71 41 56 85 26 53 97 7 13 25 84 98 48 52 31 88 55 28 75 68 18 35 29 59 49 69 > 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 34 0.15 35 0.15 36 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 6 0.28 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 0269D69700000001 > 17.6449 > 35.575 > 10064457 181 17911216349230078240 10816530 23 17131267008183526720 12422481 6 18119545253766958641 12788726 201 18195251237781021108 13111901 25 18341336682644501979 13947920 75 18271817864764480748 14464042 87 18268132318319367158 14840074 17 18413110550372125265 21792938 131 17841464473334270901 338550 245 18334295362075396764 3459 110 17677338345748705051 445580 8 18412830195917882254 463206 1 18337110175950508433 57091435 65 18337401417635422655 6287921 2 17698455325331471075 6438718 38 18131064991293031582 > 455.72 10.46 4.61 1.92 4.75 0.73 -0.28 -0.88 4.59 -0.42 -1.37 0.44 0.96 -2.56 > 862.996 > 278.5 > 2 5 10 $$$$