44715414 -OEChem-04192421553D 54 53 0 1 0 0 0 0 0999 V2000 4.7520 -2.4696 0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -0.7207 -1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 3.0178 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 1.8817 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -2.2484 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 -2.4420 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -2.4396 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -2.2341 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 -2.2234 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7753 -2.3938 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -2.1534 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -0.8131 -0.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2998 -2.3458 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 0.3023 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -2.0753 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 1.3056 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 2.3703 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 3.5804 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 2.8911 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 3.3719 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 3.2245 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 2.6135 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -2.9518 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 -1.2406 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 -3.4507 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -1.7328 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 -3.4564 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -1.7802 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.9548 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -1.2314 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -2.9555 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -3.4027 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -1.6862 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -1.1356 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.8436 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -0.6725 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 -1.6705 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 -3.3698 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 0.2781 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 -3.3708 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6186 -2.7548 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4461 -2.2195 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 -1.0471 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 0.1522 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 1.3080 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 2.3475 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 4.6636 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 3.2997 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 3.1933 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 1.8039 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 4.1150 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 2.8595 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 4.3118 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7507 2.6449 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 12 1 0 0 0 0 2 44 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > 44715414 > 1.4 > 1 106 10 59 64 63 27 118 37 19 104 33 123 125 7 98 116 13 47 30 55 36 56 16 124 119 121 68 82 69 48 84 89 105 43 46 91 39 107 72 15 100 79 126 50 54 76 35 71 109 75 70 62 115 21 78 22 102 25 114 81 4 34 24 65 85 113 12 77 67 120 28 6 80 52 51 8 45 41 111 58 97 31 18 66 26 87 108 49 53 74 86 117 38 110 57 20 99 92 61 112 60 17 23 103 32 96 3 11 122 2 14 83 9 95 101 42 94 5 93 73 88 40 29 90 44 > 20 1 -0.68 12 0.42 14 -0.29 16 -0.15 17 -0.15 18 0.14 2 -0.68 20 -0.29 21 0.06 22 0.66 3 -0.65 39 0.15 4 -0.57 40 0.4 44 0.4 45 0.15 46 0.15 51 0.15 54 0.5 9 0.28 > 14 > 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 18 19 20 21 hydrophobe > 22 > 0 > 2 > 2 > 0 > 0 > 1 > 1 > 02AA4D9600000001 > 14.1126 > 45.737 > 108634 29 18054229834955024526 12038231 1 18410854364932879792 15003188 8 17693930100448950144 17093844 170 18051690246003709672 19930381 70 17834109032613112059 20621476 13 17906735052481671747 221357 26 18412831304230818198 238918 7 17912061052990660848 3014063 31 18410574037023478535 463206 1 18196364819146944277 5047190 48 17473816703100764993 > 429.27 11.58 6.25 1.02 12.28 4.65 0.12 -8.46 1.16 0.75 -0.2 -0.49 0.24 1.88 > 805.536 > 265.8 > 2 5 10 $$$$