8256838 -OEChem-04262414353D 48 51 0 0 0 0 0 0 0999 V2000 0.3980 -0.8107 -2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -3.4577 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6231 -0.1759 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -1.2583 -1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.4244 -1.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 0.6443 0.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -1.6861 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 -0.2592 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 2.3991 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 1.9952 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -2.3421 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.0831 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -1.7752 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -2.2798 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.4238 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 3.7477 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 2.9698 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -1.7861 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -1.2376 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 4.7091 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 4.3210 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -1.2473 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -0.7038 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 -0.6988 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -0.7520 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -1.3212 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 0.0538 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 -0.5154 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 0.1721 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 1.2114 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 -3.3926 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 1.7198 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 4.0577 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 2.6823 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -2.2139 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -1.2274 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 5.7605 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 5.0707 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 -0.2775 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -0.8395 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 -1.8545 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 0.5896 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -0.4231 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 0.7998 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 -1.6706 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 1.8159 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 1.4793 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 1.4177 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 8256838 > 0.8 > 1 30 27 5 11 17 33 31 9 24 26 16 21 4 20 6 14 36 18 32 19 7 25 22 34 15 8 23 10 12 3 28 29 2 13 35 > 45 1 -0.57 10 0.18 11 -0.18 12 0.63 13 0.03 14 0.47 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.55 6 -0.63 7 0.03 8 0.44 9 0.12 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 13 18 19 22 23 24 rings 6 15 25 26 27 28 29 rings 6 5 6 8 9 10 12 rings 6 9 10 16 17 20 21 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 007DFD4600000001 > 111.242 > 50.779 > 10006869 2 18267012869664263034 10165383 225 17106266407327552121 11582403 64 15835354174902978448 12156800 1 17611145357406503705 12166972 35 18202001075439648099 12516196 113 18411139147045048746 12788726 201 18335141947584847832 13004483 165 18265607680766134899 13132413 78 18410022026029915795 13134695 92 18409163307834043495 13911987 19 18188219796533963278 14955137 171 18193300652281793314 15210252 30 18260553346415139492 15238133 3 18189070724149537085 1601671 61 18334857220843653594 17980427 23 17775007937746888857 20197701 30 8646769963147956860 20600515 1 18267607843110017478 21033648 29 17989198265931216059 21641784 216 18188224095706302740 21860390 5 18271525419734212932 23558518 356 17758109307237874802 23559900 14 17386855105005834867 24771293 8 18128805516731484616 283562 15 18336266743822459850 3493558 16 17489878154125946320 350125 39 17901117622186180723 35225 105 17766566750520030488 469060 322 18335145254831472776 5171179 24 18199449099592135665 6443956 14 18339081600563082048 70251023 43 18122064195740473274 > 583.95 9.7 4.67 1.7 3.44 6.86 0.38 -4.51 0.07 -0.55 -0.73 0.11 0.12 -0.11 > 1295.64 > 309.5 > 2 5 10 $$$$