51899923 -OEChem-04232418493D 54 56 0 1 0 0 0 0 0999 V2000 1.8167 2.2063 0.9584 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 1.7970 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -0.6949 -2.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 3.1186 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -2.5001 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -1.0281 -1.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 0.2744 -0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 1.4360 -0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -0.3446 0.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 0.1767 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -0.6628 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 0.9347 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -0.7444 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 0.0137 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 1.2115 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 0.8116 0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7320 0.8531 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -1.4870 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 2.4696 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 2.9042 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -0.6126 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 2.0423 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 -0.0725 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 1.0824 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.0138 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -1.5086 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 -1.1802 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -2.3454 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3078 -3.3565 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -4.1860 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -3.6224 1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 1.5919 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -1.3948 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 0.6071 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 1.4502 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -2.2266 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -2.0473 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.8535 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 3.2343 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 3.7305 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6432 -1.0820 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1511 0.1553 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 0.6354 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 1.3170 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6611 1.9323 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 0.2094 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -0.5262 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 3.8201 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -2.1570 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -0.9240 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -2.1646 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 -3.4840 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -5.0819 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -3.8838 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 51899923 > 1.4 > 1 98 31 38 36 115 123 103 62 45 97 61 121 53 87 106 76 49 5 51 47 9 113 17 80 85 14 13 72 60 111 19 118 52 114 15 105 42 59 93 28 124 21 2 89 100 29 57 86 64 131 112 58 129 26 41 126 69 122 33 79 102 24 18 73 132 68 125 128 34 71 54 37 116 39 82 63 65 104 78 46 133 77 74 66 84 91 30 107 23 48 50 90 10 75 109 96 108 40 83 35 11 56 81 95 130 120 92 22 88 94 43 16 6 117 44 70 119 27 7 55 20 110 32 101 8 12 99 67 4 127 3 25 > 38 1 -0.08 10 0.12 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 0.44 16 0.36 17 -0.15 18 0.14 19 0.05 2 -0.43 20 0.46 21 0.57 22 0.66 23 0.14 25 -0.11 26 0.06 27 0.71 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 0.15 33 0.15 35 0.15 4 -0.57 47 0.37 48 0.15 5 -0.28 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.24 8 -0.57 9 -0.73 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 8 15 19 25 rings 5 5 28 29 30 31 rings 6 10 11 12 13 14 17 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0317EE1300000001 > 90.0665 > 40.598 > 10675989 125 17545600054960820213 11488393 25 16486151483121499710 11513181 2 18197771120326051943 11828532 37 17755303710489798395 12107698 1 18126562547365668047 12633257 1 18413390960149499469 12712778 12 18334575771668193882 13402501 40 18272941509502087621 13726171 33 17908460108911797876 14020679 6 18272373049164011705 140371 6 18059306378424158256 14251757 5 18409167727107198753 14394314 77 18409729517894879505 14725015 67 18339637975470283675 14955137 171 17846498132736653800 152267 14 17981320402261904022 15320294 125 17968088707603010810 16112460 7 18057337097379547497 16719943 64 18408603643651806187 17809404 112 17489041425809032079 19319366 153 17748826297962701323 19611394 137 18273208717283516568 20511986 3 17749098968351419432 23559900 14 18127988407629617340 23569943 247 14978845269286325972 3298306 158 18120376454803736389 3383291 50 18411985801912929915 445580 42 18187931728645088763 463206 1 18335706091027994512 469060 322 17560219440561511668 508706 21 18343028825927004719 5309563 4 17114109318348092187 6371380 46 18413385424354172785 7226269 152 18342173336997464249 > 597.53 14.04 4.37 1.72 9.07 2.19 0.66 -1.88 -4.05 -6.33 -0.97 0.94 0.89 0.12 > 1259.676 > 337.7 > 2 5 10 $$$$