6487241 -OEChem-04162400493D 47 51 0 1 0 0 0 0 0999 V2000 3.0705 -2.7728 0.6299 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 2.1363 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.0173 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 1.6727 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 0.0046 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -0.4645 0.1658 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -0.5685 0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6394 1.1430 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4374 2.2976 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1773 2.1314 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 1.1363 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 -1.2271 -0.6129 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8832 -2.2930 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 -0.1613 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -1.4623 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -0.9665 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 0.7503 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -1.8818 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -0.9674 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.3387 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -1.3681 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -2.6662 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -1.0941 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 0.7737 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 1.0372 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 2.1847 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 1.8270 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2574 0.4773 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 0.1850 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 3.1284 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4424 2.1010 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0051 1.8244 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 2.8257 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 -1.5629 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -2.8603 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -2.9849 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -0.2226 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -1.8869 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 -0.5959 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 1.7690 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -2.9021 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.0573 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -3.5427 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -1.2364 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 3.1645 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0677 2.4720 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0581 -0.2404 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 6487241 > 0.8 > 6 89 44 54 91 27 85 76 74 90 63 77 98 65 88 80 18 75 72 28 49 62 93 92 64 84 95 41 79 78 70 60 101 59 48 86 42 94 34 55 82 22 43 58 50 52 83 47 46 39 66 21 96 71 100 37 40 61 73 51 45 81 14 57 69 31 56 20 105 13 102 32 53 99 25 17 36 97 87 26 23 104 9 103 67 68 106 16 107 38 30 15 12 24 4 11 7 33 19 8 35 3 29 5 10 2 1 > 40 1 -0.08 10 -0.2 11 0.63 12 0.3 13 0.14 14 0.12 15 -0.14 17 -0.15 18 -0.15 19 0.05 2 -0.57 20 -0.15 21 0.17 22 -0.11 23 0.44 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 29 0.1 3 -0.28 30 0.1 31 0.1 32 0.1 33 0.1 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.57 7 -0.49 8 -0.1 9 -0.2 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 21 22 23 rings 5 3 25 26 27 28 rings 5 5 12 13 14 15 rings 6 14 15 17 18 19 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0062FCC900000006 > 67.0967 > 40.683 > 10 15 17967817128821248233 10411042 1 17836645598177443927 10554248 39 18197483044501039647 10595046 47 18411979152643932123 10835480 77 18261110751634119659 11135609 99 9799395737887672264 11135926 11 18334287669546539038 12236239 1 18412824694566117878 12788726 201 17632017421481123321 12838862 33 18338222822147899264 13248334 5 18120374255370089706 13673619 4 12463572876675429810 13685833 64 9871750191791058746 13690498 29 17702092772195984943 13782708 43 13039190303539009238 14178184 131 7997670001142776201 14394314 77 18410015412467017637 14931854 50 18202292411735318080 15064981 194 18044389450630928406 15064986 266 18410858763934751023 15183329 4 18334287695832949896 15276724 80 18263074427719581565 1577012 14 18409444787132010818 15778101 99 18409732880321067163 15840311 113 18261960627025385117 16989713 51 17416678245259775879 16992752 21 18200869704114307519 16994733 274 18187361034507060296 19427546 20 18341891939889457519 20691028 202 18191025802064380460 20982279 24 12175331566101959565 21033648 144 18186794769371740255 21298829 104 18335422378573782596 21585482 111 18188207581251808965 21781055 127 17130995243611395666 23524908 199 17916875613104002318 23559900 14 18126841823234272680 23569943 247 10590949522191106244 23576562 1 16987700454787732921 2838139 119 18341895246713166196 306946 40 16878215382747124293 335352 9 18131062728894987261 3918712 181 18342167913087357368 397830 11 17749407957357601067 4073 2 18187369834826874339 4169191 19 18337107874560499165 4516262 110 18260541191784195143 5104073 3 17894349973271394611 5385378 56 18113052715294056786 543368 44 18410293606066601721 5718773 13 9943801175436604721 5758199 1 18259985985519684330 6328613 192 18341332206649886289 99344 41 18412544319507139062 9980921 7 18040711477326072517 > 547.53 24.36 2.94 0.96 21.84 0.46 0.29 -20.84 4.29 -0.71 -0.17 -1.25 0.07 -2.28 > 1198.747 > 301.3 > 2 5 10 $$$$