40488837 -OEChem-04262406303D 54 54 0 1 0 0 0 0 0999 V2000 -2.0250 3.4188 1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -0.6157 0.4335 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4444 1.0797 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 2.1043 1.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0149 2.4221 0.8293 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3991 1.3987 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 2.0373 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -0.1340 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 -0.8563 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 2.6928 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 -2.3729 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 2.1557 -2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -3.0906 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 0.8307 -2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 -0.1325 -2.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -1.3139 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -1.8176 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -0.9966 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 -0.6484 2.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -2.7746 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -2.4072 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 -0.9122 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.0676 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 1.9494 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 2.4570 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 1.7553 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3396 1.6345 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.9541 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 2.2983 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 -0.4908 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -0.3943 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -0.5168 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -0.5911 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 3.6709 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -2.6393 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1076 -2.7082 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 2.7145 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2201 -2.8728 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 -2.8023 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 -4.1734 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 1.0200 -3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 0.4194 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 0.1378 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -1.9590 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 -1.0295 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -2.3708 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -0.8586 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -0.2690 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 0.4028 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -1.2401 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -3.8219 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -3.1787 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 -0.6995 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -1.9739 1.9834 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 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 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 40488837 > 1.6 > 5 33 58 19 84 86 88 89 85 79 9 28 4 52 71 31 25 50 80 78 53 51 57 44 56 59 39 83 27 77 26 72 23 3 70 69 10 7 32 68 82 46 43 45 63 67 87 12 64 6 48 73 24 66 40 1 81 60 42 62 49 29 36 30 41 20 16 14 21 54 38 17 55 11 75 8 90 13 61 34 2 35 76 47 22 74 65 18 15 37 > 26 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.9 20 -0.29 21 -0.29 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 6 0.09 7 0.23 > 14.6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269CF8500000005 > 19.3137 > 35.577 > 11112662 9 18341057401715597444 11244481 83 17200800990701214944 11578080 2 17130455435257776017 12166972 35 17822564019088509611 12633257 1 17687452473796350296 14040221 299 17628358173190127054 14081887 123 18270967834469179161 14251751 93 15983669222761091524 144659 178 18195245748433807414 19026451 147 18266182914790564447 23557571 272 18202569458352677491 3052486 1 18410583880782754486 445580 13 18113610201083615908 469060 322 17096344229873403888 > 455.72 7.92 4 2.97 5.7 0.94 1.39 -5.41 -2.58 3.17 0.3 -2.73 0.45 -2.14 > 873.684 > 276.9 > 2 5 10 $$$$