52743826 -OEChem-04262416363D 60 62 0 1 0 0 0 0 0999 V2000 1.8753 -1.4281 0.4906 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -2.2267 -1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 2.2327 1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -1.7129 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 2.4914 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 -1.1450 0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 3.3608 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -3.0144 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -0.6070 0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 0.2194 0.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -2.6605 -0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2737 -3.8943 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 -4.5147 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -1.5346 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.2947 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.5215 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.7732 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 1.7267 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.1038 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 2.4632 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 1.0217 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 0.4596 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.8662 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 3.4876 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 3.3040 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 1.2147 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 2.3837 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -1.7755 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 3.7985 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -1.9525 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 3.6739 -2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -1.0630 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -2.9455 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -4.5543 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -3.6153 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 -5.0495 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -5.2130 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -0.9955 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -1.9542 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 -2.9889 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 -3.4553 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 0.2156 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.7757 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 1.1391 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 2.2857 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 4.2629 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 3.8218 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 1.6195 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 0.5863 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 2.0454 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 4.4344 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 4.2553 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 -2.4654 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -2.6951 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 3.1825 -3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 3.0596 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 4.6575 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0176 -1.6487 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9678 -0.5294 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 -0.3025 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 17 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 52743826 > 1.2 > 1 129 56 30 46 5 81 47 137 109 4 94 75 72 97 124 101 12 41 6 117 144 126 29 99 140 125 21 80 32 111 14 131 104 3 59 106 128 79 28 127 68 130 142 65 145 86 114 51 87 98 74 23 139 39 76 67 108 90 123 52 132 69 73 92 48 121 103 143 50 82 110 100 25 7 57 89 53 113 24 70 58 138 38 122 136 83 135 60 8 13 85 96 134 88 84 44 34 120 27 10 107 26 119 43 49 91 35 105 36 77 42 63 116 20 37 61 95 33 54 62 78 17 19 102 15 45 141 31 9 115 16 64 93 40 2 112 22 11 55 118 71 133 66 18 > 32 1 -0.08 10 -0.49 11 0.28 14 0.3 15 0.28 16 0.48 17 0.69 18 -0.04 19 0.1 2 -0.56 20 -0.15 21 -0.09 22 -0.18 23 -0.05 24 -0.15 25 -0.01 26 0.18 27 0.81 28 0.81 29 0.28 3 -0.28 30 0.28 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.66 > 14 > 9 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 5 1 19 21 22 23 rings 5 2 11 12 13 15 rings 5 3 18 20 24 25 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 14 > 0324CE9200000001 > 63.2971 > 45.674 > 10622 236 18337667615387263031 10906281 52 18116175306947345490 10940486 97 18338243678065574356 11014199 57 18409451414002641941 11513181 2 18269574839188900662 12107698 1 18339924912753818814 12403260 363 18337674225663405538 12788726 201 18339075012215385347 13540713 5 18264224632630424732 13583140 156 16343408519531742960 13911987 19 17253446002903500381 14068700 675 18341046432121028175 14347332 77 18341053007642189723 15420108 30 17978791208386460017 15968369 26 17113232990522049091 17492 89 18266178511984569987 17686467 74 18337664322207208786 19141452 34 18267309729124040320 20775438 99 17188948650802888087 2132832 1 18338510958264808553 21703447 108 18128249193538035192 23559900 14 18045779254354958651 23622692 118 18412259575221623990 24771293 8 18409167723993827608 25265897 201 17770253516493412887 4073 2 18271527486342105978 4616759 239 17987502720733356946 5028188 123 18271253738733974942 5080951 261 18196345084410217470 57527585 103 17096663186734438265 70251023 43 18193557989874259067 7164475 11 18340208608660858937 7471813 234 18268428112822134773 > 611.35 14.48 6.18 1.5 22.03 0.31 -0.33 -13.79 0.69 -9.24 -1.6 -1.68 1.06 -3.72 > 1267.348 > 350.8 > 2 5 10 $$$$