56848721 -OEChem-04262414543D 54 53 0 1 0 0 0 0 0999 V2000 -6.5087 -0.9052 -0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 1.5241 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 2.2520 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 0.9447 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 -0.4644 0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6886 0.3516 0.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0218 0.3596 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 0.8286 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -0.4442 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 2.7984 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 1.8997 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 3.1787 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 1.5499 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 -0.6835 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 0.4352 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -0.5999 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.9965 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -1.4294 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 -1.9399 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -2.2038 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -2.6174 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -1.7031 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -2.6832 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -2.4451 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -1.3598 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 0.6814 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 1.2176 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9190 -0.2580 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 -0.0048 3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 1.5995 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3682 1.2657 3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -0.8114 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 3.7192 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 2.2907 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 1.0115 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 2.4377 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 3.8485 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 3.7180 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 -1.4351 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 2.0292 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 2.2572 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -0.3052 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 0.2746 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 -0.7055 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -0.3030 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -1.7982 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 -2.3896 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -2.6098 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -1.1163 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -3.5915 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -1.3209 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -3.2517 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 -2.8295 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5168 1.4975 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 39 1 0 0 0 0 2 6 1 0 0 0 0 2 40 1 0 0 0 0 3 17 1 0 0 0 0 3 54 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 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 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 56848721 > 1.4 > 1 27 17 36 68 72 83 79 54 47 57 33 82 16 40 87 13 84 69 23 26 89 37 76 24 80 81 66 14 11 85 53 56 73 34 31 50 88 52 46 12 22 64 39 15 65 19 4 75 7 78 77 60 58 32 49 8 55 70 28 30 41 86 67 74 59 10 43 48 6 51 9 42 35 3 62 63 2 61 21 20 38 45 44 18 25 71 5 29 > 34 1 -0.68 11 0.14 12 0.06 13 -0.29 14 -0.15 15 -0.29 16 0.28 17 0.66 18 -0.15 19 -0.29 2 -0.68 20 0.28 21 -0.29 22 -0.15 23 -0.29 24 -0.15 3 -0.65 32 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.28 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 0.42 9 -0.29 > 13 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 17 anion 4 10 11 12 13 hydrophobe > 24 > 2 > 0 > 5 > 0 > 0 > 1 > 1 > 0363715100000001 > 26.394 > 45.735 > 10319926 262 17240486901571437753 10688039 33 17749668485383254572 10692045 39 18343026579358083815 12422481 6 18335696118287934821 12661589 4 14346945104557879417 12717326 135 15794516831921575349 12778500 126 17989489606537125336 13075007 39 17749398095342614032 13533116 47 18411418436136853888 13899415 154 18334867078331590454 14020679 6 17822292422225201026 14251764 30 14201659975432277608 14251764 75 18196936780437455976 15420108 30 18129090281542562782 16760501 71 18410291427970063155 17810953 82 18341894130058455948 20429552 37 18334572425846153900 21298829 104 18272929470803956032 25147074 1 18201710812970841423 3680242 22 18341337751168121113 394071 54 18341615880164841451 5104073 3 18337124431965264011 513532 50 17917439739466908598 5951187 136 17131838719933659408 > 470.43 17.88 3.68 1.54 27.6 0.59 -0.55 2.66 -9.68 -5.78 0.7 1.09 0.35 -1.32 > 901.805 > 284.5 > 2 5 10 $$$$