6440706 -OEChem-04262408553D 55 55 0 1 0 0 0 0 0999 V2000 -3.6309 -1.4156 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -1.0224 3.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.7463 2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -0.8966 -1.7394 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0433 -0.0923 -0.8697 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6641 -0.6342 -1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 0.9926 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -1.7010 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 2.2378 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -2.3485 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 3.1091 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -2.0941 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 3.0390 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -3.0416 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 0.9665 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 3.0874 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 2.1938 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 0.9638 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -2.8072 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 2.1575 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -0.2614 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 -0.2538 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -1.4324 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 -1.2841 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 0.0591 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 0.2852 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.4171 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 0.6087 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 1.2702 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -1.9508 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 2.4666 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -3.1124 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 3.9775 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -1.0480 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -2.2457 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 3.9139 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 2.1637 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -2.9420 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -4.0790 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.9202 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 0.0583 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 3.9337 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 3.1017 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 2.2469 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 1.8769 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 0.9765 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -2.9497 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -3.5396 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 1.3200 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -0.2846 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -1.1764 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.2614 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5979 -1.1386 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 0.6334 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -0.1221 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 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 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 6440706 > 1.6 > 1 92 21 26 88 8 23 3 74 49 46 85 62 9 65 14 5 68 72 90 47 64 71 24 16 75 67 95 39 41 93 42 32 4 43 57 36 61 79 17 29 66 58 11 27 77 12 52 80 44 51 78 10 33 76 35 86 31 73 59 94 50 63 34 87 2 60 28 54 89 18 82 53 38 19 84 15 6 48 55 70 69 30 37 81 56 13 22 25 83 91 45 7 40 20 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0062470200000001 > 12.5189 > 35.58 > 107951 10 18042136378963721136 11578080 2 17170101548681596013 14251740 79 18271815588194579796 14251751 93 18342171142073990732 14251757 17 17703784812936822092 14251757 5 18270975656016517940 15003188 3 15226510709301829571 19930381 70 16252204416143850487 35225 105 17097756131151392195 445580 8 18125406857496491225 57091435 65 18196063621927680985 58250162 1 17985234491926081801 > 455.72 8.22 4.29 2.8 11.65 1.36 2.26 2.04 -6.57 -1.49 1.03 0.44 -2.42 -0.18 > 869.696 > 278.3 > 2 5 10 $$$$