27163551 -OEChem-04192420373D 40 42 0 0 0 0 0 0 0999 V2000 6.6782 1.6436 2.1011 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 2.2300 -0.8157 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8072 -2.0571 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 2.3989 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -2.3855 -1.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -0.7570 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -0.1601 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 0.4157 0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 0.2736 0.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.1684 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -1.4652 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 -0.1195 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 -2.0151 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1479 -0.7420 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 0.6986 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 1.4825 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 2.5573 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 1.4348 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -0.4625 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -0.3626 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.4683 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 0.4658 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0372 -1.5456 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 0.3885 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 -0.6172 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -2.1524 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -1.3882 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 0.8910 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -0.6879 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 -3.0355 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9707 -1.4101 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4256 -0.1298 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 -0.8211 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 3.4922 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -0.5192 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 0.4397 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 1.2746 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -2.3240 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 -0.6917 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -3.0018 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 M END > 27163551 > 0.8 > 1 46 25 70 34 90 96 35 74 54 75 12 5 48 30 19 62 93 81 4 60 45 42 72 32 38 11 79 58 69 78 80 77 76 92 16 59 71 44 52 65 50 61 66 97 20 33 49 86 83 8 47 89 13 15 10 21 73 95 6 87 53 22 14 31 64 94 51 82 85 37 67 2 39 23 55 88 29 26 27 7 63 17 28 24 91 57 84 41 18 56 68 40 43 36 3 9 > 32 1 -0.11 10 -0.43 11 0.37 12 0.37 13 0.28 14 0.28 15 0.46 16 0.14 17 -0.11 18 0.72 19 0.09 2 -0.08 20 0.54 21 0.08 22 -0.15 23 -0.15 24 0.11 25 -0.15 3 -0.56 34 0.15 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.45 5 -0.53 6 -0.57 7 -0.82 8 -0.57 9 -0.43 > 7.2 > 11 1 1 hydrophobe 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 9 donor 3 7 8 15 cation 5 2 8 15 16 17 rings 6 19 21 22 23 24 25 rings 6 3 7 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 019E7B9F00000001 > 59.8516 > 57.354 > 10 15 18340477955066644416 10391435 84 18336537317982204299 10835480 77 18200303325706273616 12166972 35 16877664582179847804 12236239 1 16950281772207757736 12516196 113 18413387635612937713 12596602 18 17560807606342111931 12730499 353 18131910452175035498 12760667 363 18409732872648627489 13402501 40 18412268333061101047 13685833 64 18342459240053373089 13782708 43 18270120106894339270 13914758 101 14490459851393821805 14251752 14 16805315596655207007 14251757 52 13182731589880072026 14251764 18 15482666901326130233 14461889 52 18410004451720112426 14556957 393 15213305179768157711 14647877 103 14117534129367931515 146900 427 16773789316905520338 14848160 23 18410573959655947566 14849402 71 16558178453420491640 15183329 4 14490471984502340146 15188451 53 17822005411219728754 15419008 91 18189596341725969765 15510800 12 18262241144420308235 15685185 35 16269376396464705608 15716309 27 17847058883122766503 1768 4 17559944589195187056 17844677 252 17845937334181831872 18335252 98 18411983568513377394 190975 80 18201717400738126651 19377110 9 16487258750848359450 20621476 66 11095882683266858523 21054139 6 17603867788752550538 21150785 3 17167869668862801958 21267235 1 18186525432473144129 21315759 148 18271808982276103712 21521721 280 17775281694783673234 21623969 137 17917996053200283814 22149856 69 18272101486523310609 22224240 67 17703785950728667670 22864921 47 18041821979037141834 2303208 19 18272657801094851854 23081809 10 16009031640378467084 23198884 109 13912322387472201487 23559900 14 18187925153477731501 3004659 81 17676210194851074967 335352 9 18187078448383760637 3383291 50 18187088399317227003 3418910 222 18335709368700750420 397830 11 18411975884358377816 4073 2 18339362955016814752 4325135 7 18334860541306801004 5104073 3 18200029530494312664 54076057 127 17132119061555695518 59682541 35 18340479063157904264 59682541 52 13190328080739316280 > 480.88 21.51 2.52 1.33 1.79 0.45 -0.29 -8.61 -6.27 1.51 0.3 -1.39 -0.12 4.29 > 1000.851 > 277.8 > 2 5 10 $$$$