57370015 -OEChem-04232413243D 53 53 0 1 0 0 0 0 0999 V2000 -1.4448 -2.9553 -1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -0.3815 1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 -0.1099 2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 -1.6996 -1.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9614 -2.8945 -0.3453 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3565 -1.3232 -1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -3.7172 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -0.9596 -3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -3.0537 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -2.7878 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 -2.1250 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0618 -0.8425 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 0.3665 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 1.6136 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 2.5339 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 1.6427 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 0.9653 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 3.2152 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 3.8154 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 2.6298 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 3.1281 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 2.8287 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 0.1107 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.8832 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -2.9019 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -2.1102 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -0.4654 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -4.0424 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -4.6434 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 -0.1333 -3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -0.6513 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -1.8087 -3.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -2.7612 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -3.0937 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -2.8038 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 -1.9521 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -0.9187 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 0.4431 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 0.8331 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 2.1873 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 1.9544 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 3.3047 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.4520 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 2.0864 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 0.3311 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 1.7476 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 3.8180 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 4.4443 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 4.4865 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 3.2318 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 2.5366 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 2.2220 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 -0.9291 1.8118 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 53 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 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 3 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 3 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 3 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 3 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 57370015 > 1.4 > 1 116 103 72 93 92 113 58 19 47 21 54 108 26 55 57 89 112 3 91 121 41 12 28 99 7 117 96 64 79 44 22 51 77 84 123 90 36 30 13 14 23 70 114 105 71 104 18 82 68 11 86 49 15 56 75 73 6 32 67 45 17 50 127 80 65 42 20 33 101 39 95 2 37 34 122 88 76 124 66 43 110 5 74 63 107 16 46 25 78 98 61 31 69 106 111 27 9 102 125 100 109 38 83 85 8 87 118 59 35 40 81 97 94 4 60 126 10 52 120 115 62 119 29 24 53 48 > 32 1 -0.3 10 -0.29 11 0.28 12 -0.29 13 -0.29 15 0.14 16 0.28 17 0.06 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.05 47 0.15 5 -0.05 50 0.15 51 0.15 52 0.15 53 0.5 6 0.09 7 0.23 9 -0.29 > 13.6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 14 15 17 18 hydrophobe > 23 > 2 > 0 > 0 > 4 > 0 > 1 > 1 > 036B659F00000001 > 13.2049 > 30.505 > 12038231 1 18265874914047769708 12539773 59 17700412765213810122 12717326 69 17391385123061316835 12788726 201 17261325107269558389 14725015 67 15958061266232815464 16120349 306 18126284375102399961 20765182 20 18337126574262394801 5047190 2 18197211671392877479 5309563 4 18263082136880143392 6438718 38 17843679100469999724 > 455.72 8.76 5.97 2.18 5.92 0.73 1.35 1.57 -7.35 -2.8 1.33 0.88 -1.08 -0.59 > 873.844 > 277.2 > 2 5 10 $$$$