71152195 -OEChem-03282416583D 33 33 0 0 0 0 0 0 0999 V2000 4.9028 -1.0559 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 -1.3105 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 -2.4159 0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.9522 1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -0.5116 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -1.2214 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 -1.1151 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 0.9898 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -0.7600 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -0.8884 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.8687 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 1.4850 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -1.5173 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -1.4359 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 3.2432 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 2.8592 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 3.7384 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -0.6760 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -1.1606 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -2.2956 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -2.2008 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -0.7370 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -0.9063 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 0.3009 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.3723 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 0.1813 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 1.4983 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 0.8375 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9842 3.9277 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 3.2451 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 4.8083 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 -1.5343 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 -1.6742 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 33 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 71152195 > 0.8 > 2 6 55 41 54 16 38 43 57 62 69 18 9 39 53 61 33 49 20 23 1 28 67 59 29 19 27 34 42 10 68 32 40 58 8 36 25 56 63 31 26 35 37 12 17 24 66 3 65 50 60 7 47 30 11 15 21 48 46 52 22 44 64 4 45 51 5 14 13 > 22 1 -0.65 10 0.06 11 -0.15 12 -0.15 13 0.66 14 0.66 15 -0.15 16 -0.15 17 -0.15 2 -0.65 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 33 0.5 4 -0.57 5 0.14 8 -0.14 9 0.06 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 13 anion 3 2 4 14 anion 5 5 6 7 9 10 hydrophobe 6 8 11 12 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043DB24300000002 > 32.4021 > 40.712 > 12553582 1 18341602729149366518 12788726 201 18335141934653207434 13052359 8 17976535009972238877 13134695 92 18340201998679687045 136203 1 18122908629169595592 13955234 65 17978517760618943787 14347329 18 16589965163582208999 17980427 23 17561093496961765145 1813 80 18129958839440068263 18222031 100 18202843266243468318 18410436 195 18342461469041250853 18785283 64 17830176066392867513 20097449 115 18411703200868069779 20510252 161 18339360743604542466 20600515 1 18059313035723251798 20671657 1 18052264178567983455 20671657 53 18412547634725967387 21029758 11 18410292523244551039 21029758 27 18411707603151785903 21041028 32 18341904004156874441 21202864 24 17912099256408124273 21296965 67 18411981355840452422 21426921 1 18195249915068074750 21524375 3 17120299547126118493 22182313 1 18266152059143999909 23352939 185 18201727283953740712 23419403 2 18266435728875353548 23526113 38 17677902407718230683 23557571 272 18198629835059913166 23558518 356 17831021226021409090 23559900 14 18191579955877183219 2748010 2 18196342944873036109 283562 15 18336268921075876074 3091708 16 9210390665796173680 458136 41 17615706458372049553 5486654 2 17907861700009028485 6049 1 17896600777359112783 68521 5 18338238154637164478 7164475 11 18264773147610045462 7364860 26 18125441062447153125 81228 2 18122645871649973690 9981440 41 17052137080557263570 > 326.37 7.02 4.17 1.07 0.44 4.63 -0.12 -9.57 0.46 -0.3 -0.56 0.14 0.35 0.53 > 660.28 > 188.7 > 2 5 10 $$$$