54684447 -OEChem-04232410063D 52 55 0 0 0 0 0 0 0999 V2000 2.7452 -0.4803 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 3.6247 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 2.0639 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -1.3734 1.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 1.5282 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 -0.4397 -0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 1.5480 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 2.8008 -0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 -1.7508 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -3.1435 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 -0.6352 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -3.2884 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -2.2373 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 0.7521 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.8710 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 1.4000 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.5117 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 2.7173 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 0.7052 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 1.8956 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -0.2360 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -0.1261 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -0.9124 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 0.4026 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 -1.0322 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3677 -0.7211 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2367 0.3400 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 -2.0604 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 -1.9693 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5758 0.9869 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 -1.6096 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 -1.7049 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 -3.9056 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 -3.3181 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -3.1793 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 -4.2913 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -2.1905 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -2.5378 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 1.3794 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 0.7328 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -0.0439 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 0.8229 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 2.3905 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 3.6366 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 0.5968 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 -1.9107 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 1.2622 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 -3.0358 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 -2.8520 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8666 1.2144 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2842 1.4731 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -1.4432 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 21 1 0 0 0 0 4 52 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 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 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 54684447 > 0.8 > 1 12 15 13 3 11 17 19 8 18 2 14 16 9 6 4 7 5 10 > 36 1 -0.57 11 -0.28 13 0.14 14 0.14 15 -0.29 16 0.3 17 0.62 18 0.69 19 0.03 2 -0.57 20 0.62 21 0.08 22 -0.15 23 0.03 24 0.08 25 -0.18 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.56 4 -0.53 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.45 6 -0.36 7 -0.42 8 -0.49 9 0.14 > 6.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 donor 5 5 6 24 26 30 rings 6 23 24 26 27 28 29 rings 6 7 8 17 18 19 20 rings 6 9 10 11 12 13 15 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 11 > 03426B1F00000001 > 79.3549 > 55.979 > 10693767 8 18411412874033165530 11828532 37 17967825971637145539 12202916 173 18408887300915891930 13533116 47 17917712409180354810 1361 2 18413392038255544566 14117953 113 18271530815089447502 14725015 67 18263918848851014562 15064981 113 17488165008659302349 15119646 104 16773526494914078479 15183329 4 18341335513505672355 15419008 42 18126841599816586189 15475509 8 18187087209125345237 17844677 252 18409736175014267787 20511986 3 17417521535916938702 21279426 13 18261669286224218573 21285901 2 18333452036899453420 21641784 216 16298383513863221085 22061861 79 18343022185902075607 23559900 14 18341608227149961043 239999 70 18335419106019257800 29717793 49 18342458170743926305 3004659 81 18333728035481807121 3103668 31 17897158023211701565 3633792 109 18272087163624665841 404807 14 17624150303635999663 4073 2 17895477062841499275 4144715 1 18188779465311413299 46194498 28 18335702767034368420 513532 50 18336258020643687914 5326457 24 18202005477280206679 57359948 33 18040718061088853268 59682541 52 18412826889135845583 59755656 215 18259982665493938827 8988823 20 17346595288089182328 > 572.21 19.09 3.45 1.18 30.14 0.32 0.05 -5.48 4.5 -5.26 0.86 -0.85 -0.35 1.6 > 1245.193 > 306.7 > 2 5 10 $$$$