10268091 -OEChem-04232411063D 57 56 0 1 0 0 0 0 0999 V2000 -2.8902 -3.0816 0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 1.4693 3.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 2.5603 3.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.9664 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -1.9503 0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0129 -3.2748 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.9272 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -0.6656 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -0.4157 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -2.3608 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -3.2480 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0275 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -2.8404 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -0.4328 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 1.5530 -3.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 0.2398 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 0.8385 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 2.2081 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 2.3611 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 2.2861 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 2.8695 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 1.7586 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 1.9917 3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -1.1146 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.8432 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -2.0757 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -3.5000 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -4.1145 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.2692 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 -0.8789 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -0.7095 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 0.1966 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.4730 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -1.0589 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 -2.4005 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -3.0244 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -3.5669 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 1.6706 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 1.0887 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -2.8568 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.8462 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -3.0943 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 0.9496 -4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 1.5376 -4.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 2.5855 -3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 0.3694 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 0.2394 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 0.7755 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 2.6826 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 1.1482 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 3.4280 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 1.8998 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 2.9339 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 3.9429 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 2.2128 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 0.6790 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 1.6047 4.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 57 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 8 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 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 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 41 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 10268091 > 1.4 > 1 156 108 90 143 11 149 113 92 46 112 50 41 126 139 66 62 109 103 45 147 105 164 18 148 77 31 150 25 114 154 56 14 86 2 68 122 65 104 101 163 22 116 95 161 64 58 131 60 133 71 35 79 121 89 8 146 43 102 97 36 28 158 83 21 137 78 130 39 120 157 5 72 99 144 61 88 115 51 52 13 106 70 48 15 98 67 123 162 42 141 74 29 3 132 44 75 134 93 32 136 4 34 27 59 49 23 37 85 9 73 125 142 87 111 127 76 117 151 40 16 145 100 38 135 110 119 124 94 160 118 82 54 30 81 55 47 153 96 17 63 24 138 33 129 69 6 91 152 84 159 19 107 57 128 26 140 80 7 12 10 155 20 53 > 25 1 -0.68 10 0.14 11 -0.29 13 -0.29 14 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 3 -0.57 37 0.15 40 0.15 41 0.15 42 0.4 46 0.15 5 0.28 53 0.15 54 0.15 57 0.5 6 0.14 8 0.14 > 15 > 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 5 7 9 10 12 13 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 1 > 009CADBB00000001 > 11.3933 > 40.654 > 10708813 3 17681278758740212046 12539773 59 16974744574169329989 12788726 201 17485676786857041889 13947920 24 17830483878837272124 14932702 115 18337687367978644604 20764821 26 18118107298225303047 238918 7 17837444813241503939 469060 322 16812695621099734950 > 455.72 6.48 4.81 4.01 1.1 2.62 4.97 -0.34 -6 -0.68 -0.46 -3.43 -4.46 -0.76 > 856.162 > 281.1 > 2 5 10 $$$$