16110246 -OEChem-03282404103D 47 50 0 0 0 0 0 0 0999 V2000 -3.5178 -0.6112 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -3.0640 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 1.5461 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -1.2241 -0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -1.2440 0.5114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.1652 -0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.5310 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -1.9469 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 0.1882 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 -1.9403 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 0.1576 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -1.8431 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -0.9796 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 -0.0049 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -0.2003 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 0.6659 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 1.3658 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.7579 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 0.0526 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 1.9835 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0211 -0.1404 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 1.8601 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 1.2303 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 1.2458 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 2.1350 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2992 1.8917 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 0.0208 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -2.4223 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -2.5598 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.2925 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5209 1.2234 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -2.9657 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -1.4290 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 0.7327 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 0.6123 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -2.0626 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 1.9686 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8336 -1.8262 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 -0.6426 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8741 3.0522 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9208 -0.7382 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 2.5574 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 3.0589 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 1.8893 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1779 1.3766 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3461 2.9278 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 2.4020 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 24 1 0 0 0 0 3 47 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 16110246 > 0.8 > 1 103 57 108 56 15 39 66 114 105 21 40 102 84 97 49 44 58 111 73 106 128 62 60 27 130 83 86 10 120 79 14 113 125 112 64 54 107 69 93 29 76 96 45 131 92 81 52 78 17 121 59 75 50 22 88 31 42 25 119 74 80 72 26 32 35 124 23 9 70 71 6 132 63 18 87 98 5 109 129 117 8 82 104 33 100 61 99 43 51 77 90 30 85 2 55 67 48 127 20 68 24 115 123 53 91 65 41 118 38 13 110 12 101 126 94 36 89 37 46 28 116 3 19 122 4 11 47 34 16 7 95 > 33 1 -0.36 10 0.3 11 0.3 12 0.71 13 0.1 14 0.08 15 -0.15 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.08 25 -0.15 26 0.14 3 -0.53 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 47 0.45 5 0.03 6 -0.57 7 0.28 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 3 5 6 13 cation 5 5 6 13 15 16 rings 6 14 17 18 20 21 23 rings 6 15 16 19 22 24 25 rings 6 4 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 00F5D2A600000001 > 67.7899 > 45.779 > 10 15 18260268563801667771 10299344 5 10519988175441686757 10411042 1 17833551190173163630 10595046 47 18341049632456901251 10753850 27 9007064543666896038 10835480 77 18408604734895148585 11297750 10 17463125743664444014 11719270 70 18413106139314657226 11991303 11 17203324546392162535 12236239 1 18411417341241784146 125118 31 18186805768192206365 12760667 363 11025795418751249419 12838862 33 18200861946770134072 13167372 99 18407759227195505568 13248334 5 18194403282019474150 13668630 136 9151180856908184416 13673619 4 10447926161835081627 13685833 64 8070029960887702846 13911987 19 17632297857339575911 14117953 113 18410580578665307652 14251764 18 18113899385552808093 14347424 109 18186794756676313754 14420673 8 9007050271912824201 14931854 50 17632585937364253520 15183329 4 18409453574551144225 15289351 153 18201719506147704352 15348495 7 15502671445788798569 15419008 145 18042111091008977648 15475509 35 15936957537113969378 1577012 14 18341326782306813822 15961568 22 18335424539158805293 16989713 51 17559667538119388783 17134984 74 12607405486231841092 18335252 114 18273214179917297068 19427546 20 18129940212853058607 20157964 124 18411421665783221319 20281389 69 18335139790941734764 20511986 3 18411130342588893291 20554085 129 17846205671112066818 20715895 44 18409452483592072808 21049683 271 18131348627535364033 21150785 3 15841549682660079829 21298829 104 18343308028998118217 21403212 168 18409726262694270986 22956985 138 12181773484385580176 23035841 295 9511462221591006029 23081809 10 16629970923833673331 25269216 80 16414619601290968781 2748736 6 18342175544584313041 2838139 119 18343297102046876940 300161 21 18272089417960438446 3103668 31 16198442472665234607 312425 54 16732702765734194514 3411729 13 18408604729930885442 3472631 163 18202006577086987052 34797466 226 18059867129949474639 4073 2 17895202137642786555 4093350 32 16226037843700425185 4169191 19 18410577271556326313 4340502 62 17603308141629272347 465052 167 8286197253690475730 504843 32 18201998867827335567 5283384 27 18335696127299687333 54039377 194 8358261453836666864 5470011 282 11600005470884569368 59682541 52 16702032937619387110 8863177 126 9150871881224423837 999808 66 11959722812109782589 > 502.52 23.28 2.43 0.91 9.82 0.45 -0.03 -17.66 1.53 -0.56 -0.5 -0.24 -0.02 0.24 > 1097.217 > 271.3 > 2 5 10 $$$$