46409657 -OEChem-04252408183D 46 48 0 0 0 0 0 0 0999 V2000 -3.8063 -0.0061 -1.4541 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 1.0244 -0.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 0.5098 -1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -0.4874 -2.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 3.1731 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -2.7626 0.2188 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5594 -1.8057 -1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -1.2164 -0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 1.0379 0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -1.7770 -0.5519 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3775 -0.8077 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -1.9446 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 -2.0441 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -3.1975 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -2.8565 2.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 1.2326 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 2.4572 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 2.1282 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 3.0390 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 2.1645 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.8021 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -0.3744 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -0.5851 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 1.7680 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 -1.4093 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 0.3807 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 1.5571 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -0.2951 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -0.1268 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -1.3058 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -2.2499 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -2.6741 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 -1.7453 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -3.7155 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -3.8884 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -3.7771 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -2.2830 2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 2.8819 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 4.0028 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 0.2940 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 2.7008 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -1.7683 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 -2.2941 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -0.9849 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3434 0.2306 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 2.3076 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 46409657 > 0.8 > 1 138 15 101 142 108 43 92 39 140 29 64 117 127 126 4 118 53 106 141 18 31 75 85 124 51 30 17 123 116 72 52 128 139 95 32 80 47 96 3 120 125 145 93 10 135 56 102 99 115 65 74 45 130 82 97 88 70 62 69 68 121 113 148 100 12 54 129 73 114 9 28 26 109 119 79 27 11 13 144 110 137 33 20 36 94 131 111 132 44 19 67 34 16 122 35 22 81 5 42 143 66 24 46 2 63 98 60 134 105 59 41 84 86 55 61 103 133 37 83 58 146 23 104 14 7 50 78 57 8 136 21 149 71 48 6 40 90 87 25 77 107 89 38 91 147 112 76 49 > 30 1 1.5 10 0.91 11 0.36 12 0.36 16 0.08 17 -0.15 18 0.05 19 -0.15 2 -0.28 20 0.71 21 0.12 22 -0.14 23 0.13 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.65 38 0.15 39 0.15 4 -0.65 40 0.37 41 0.15 45 0.15 46 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.55 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 2 16 17 18 19 rings 6 21 22 23 24 26 27 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C427B900000001 > 59.1711 > 55.924 > 10675989 125 17399779515702398669 107951 10 18191021193490157845 10928967 22 18130795581053626414 11135609 12 18261961841778852664 11211813 140 16883548958497183730 11796584 16 17968083244393684072 12422481 6 17703806785614968551 12633257 1 16559037120382866265 12788726 201 18269257007662831737 13402501 40 18410853291618362575 13544653 18 18343016713844851548 1361 87 18409456877296384510 13941219 33 18341060674538232033 14251764 30 16300086829864441043 15361156 5 18343588416831034644 17627616 140 17827915127195076187 17913733 40 17488731420039443896 19315092 285 15766651088257493405 19958102 18 18115010901814636949 21315759 227 18115017627638457026 21403212 168 18128830647218331353 221490 88 18342459223422461424 23466295 7 18187941598511447211 23559900 14 18409720785893874936 314194 84 18129936892494944628 3146122 67 17625556583878295902 3383291 50 18336260228616022155 3737641 26 18194979645149310456 4015057 19 17987213634769524901 4058900 60 17614001794532723525 4073 2 18410008828271025568 437815 12 18263082283794897419 469060 322 16805617983759201459 484985 159 18334304137094535555 4921388 177 18113052740504489485 508706 21 18409448046600484832 5104073 3 18130220455173733216 5365585 94 18409732858766778186 5486654 36 18340778052352040281 56633871 153 18196102259966003779 613672 6 18338219557598039112 9709674 26 18341607118631959172 9862886 166 18114459050220147584 > 509.34 13.09 3.9 1.64 10.58 0.26 0.35 7.23 0.45 -1.48 -1.39 -1.75 0.74 3.39 > 1072.589 > 288.2 > 2 5 10 $$$$