154496168 -OEChem-12282219563D 68 72 0 1 0 0 0 0 0999 V2000 3.7018 -0.1610 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 -1.2706 2.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 -2.3247 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -1.0395 -1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -0.7387 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 1.2063 2.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.8918 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 2.2618 -2.8747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 2.4701 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 1.7048 -2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1305 -5.2841 1.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 4.2851 0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -0.8598 1.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8491 -2.0443 0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2173 -0.4181 1.4944 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1845 -1.7673 -0.8759 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7403 -1.3134 -0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0398 0.8620 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -0.6293 -1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -1.4564 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 0.6154 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -1.0359 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 2.0198 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 0.2076 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 1.0387 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 0.6265 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 2.2658 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -1.5038 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -0.3309 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 -2.4959 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 3.0419 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -2.1578 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -3.7709 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 3.3679 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 -3.0945 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 -4.7077 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 -4.3695 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.5644 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 4.4801 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 2.8730 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 4.7888 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 3.9853 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -0.0330 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -2.9412 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -1.1985 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -2.6508 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -2.1312 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 1.6810 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 0.7047 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.9805 3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 -3.0824 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 0.1018 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1003 -2.4348 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 1.2565 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 1.8086 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2401 -0.0470 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 2.4635 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 3.4972 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -1.1706 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -4.0495 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 -2.8257 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -5.6975 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 1.6764 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 5.1172 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 2.2395 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 5.6575 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 -6.1102 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 5.0842 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 52 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 25 1 0 0 0 0 8 57 1 0 0 0 0 9 23 2 0 0 0 0 10 26 2 0 0 0 0 11 37 1 0 0 0 0 11 67 1 0 0 0 0 12 42 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 33 36 2 0 0 0 0 33 60 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 38 40 1 0 0 0 0 38 63 1 0 0 0 0 39 41 2 0 0 0 0 39 64 1 0 0 0 0 40 42 2 0 0 0 0 40 65 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 M END > 154496168 > 1.2 > 1 48 72 104 28 77 7 44 101 54 105 19 18 58 6 38 90 15 94 66 23 78 83 12 95 68 97 61 62 84 24 69 29 4 71 9 98 46 73 86 40 8 56 11 17 45 103 41 79 63 36 49 53 22 99 2 102 65 59 47 10 93 33 25 16 76 67 81 91 32 14 57 31 37 20 3 80 13 96 42 51 55 88 5 92 85 39 74 26 27 30 82 87 35 43 75 64 52 70 106 21 100 60 89 34 50 > 61 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.08 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 0.71 24 0.09 25 0.08 26 0.47 27 -0.14 28 0.05 29 -0.14 3 -0.68 30 0.03 31 -0.18 32 -0.15 33 -0.15 34 0.03 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.08 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.15 59 0.15 6 -0.43 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.45 68 0.45 7 -0.16 8 -0.53 9 -0.57 > 9.2 > 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 19 20 21 22 24 25 rings 6 30 32 33 35 36 37 rings 6 34 38 39 40 41 42 rings 6 7 22 24 26 28 29 rings > 42 > 5 > 0 > 1 > 0 > 0 > 1 > -1 > 09356CA800000001 > 132.8645 > 96.527 > 10074138 170 18338516318631829285 11170278 141 18340775917974301419 11399510 152 18270382959177958210 11421498 54 18048330129985079116 11578080 2 14473247006025793218 12156800 1 18270702903501277756 12422481 6 17131841987839145642 13402501 40 17487326054784307640 13540713 5 17896343417816460502 13692114 37 18340210683863324909 13726171 33 18273217504697465824 13782708 43 18337099151355788114 13947930 73 18340216219554411289 14020679 6 17986105206335669584 14068700 675 18187932832193493423 14400156 188 17689165920724120211 14705955 166 18412821408525850986 14747282 140 16745597614729932091 15347590 135 18120374521889247896 15361156 5 17631435801590410144 15475509 84 18268166395153863397 18603816 31 17899413083184658642 19301679 30 18267584783219790851 19315092 285 17968933223185819958 21033648 29 16843007894816944858 21639891 77 18335133233397131663 22121540 332 14833915389536736320 22122407 14 17274242964726431092 22223350 30 18198354961163157887 22889206 1 17038950006186604921 244849 19 17487914314763565110 3380486 145 17913183624070534927 4112364 45 13469867934054705211 4408954 64 18189916369035374939 469060 322 17822291232898476380 508706 21 18200586995547967800 57527306 92 13293886205982786140 57816373 69 18049440637056621899 59520757 100 18337115549698420137 6669772 16 17769645409085431889 6695519 79 16697200768535869288 86090 222 16953639869671745755 > 793.91 13.99 7.09 2.61 12.49 1.6 -0.48 -15.9 7.89 -15.78 3.01 1.4 0.14 1.92 > 1744.127 > 424.4 > 2 5 10 $$$$