131751062 -OEChem-09042103023D 62 65 0 1 0 0 0 0 0999 V2000 -3.6772 -0.5799 1.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 0.1976 1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -1.5770 -0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0256 -0.5542 -1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 -2.6012 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 1.8736 1.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -1.9076 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 0.4960 -3.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 3.3711 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 0.2933 -1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 3.0145 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 3.2200 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -0.1644 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 0.3595 0.6267 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2275 -0.8741 -0.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3573 0.5942 0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3641 -2.0856 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8787 -1.7246 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9716 1.7329 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -1.2853 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -1.7368 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -0.5370 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 2.7343 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -1.4381 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.6907 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.2370 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 2.7660 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 -0.3842 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -0.9299 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -1.6336 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -0.7310 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 3.0251 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -0.0808 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -1.1910 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 0.1092 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -1.0010 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 -0.3509 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0536 0.5086 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3518 1.2520 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2847 -1.1311 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 0.8292 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 -2.8710 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -2.5780 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2401 1.4891 2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 2.6679 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3506 0.0928 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6206 0.1824 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3028 -3.4253 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 -2.3422 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -0.1863 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 3.5439 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 1.7913 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 -2.0858 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 0.6441 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 0.2901 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -1.7037 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 0.6230 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3557 -1.3622 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 3.1750 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6791 1.5366 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 0.5697 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 -0.0595 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 23 2 0 0 0 0 10 28 2 0 0 0 0 11 32 1 0 0 0 0 11 59 1 0 0 0 0 12 32 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 55 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 131751062 > 1.2 > 3 146 19 21 132 145 90 27 122 88 107 56 119 116 97 81 10 131 123 50 37 70 77 28 104 32 113 79 83 99 89 71 66 135 133 48 13 35 140 36 63 68 108 60 58 1 57 105 141 101 6 84 85 110 130 62 41 25 45 129 103 93 143 51 82 18 40 2 23 11 43 80 137 17 30 86 92 117 136 7 42 38 78 98 124 5 100 72 91 61 29 44 54 22 109 127 39 142 49 134 94 4 34 115 128 106 76 121 75 8 139 9 31 24 114 126 102 74 20 67 59 55 47 118 138 120 15 33 144 111 64 53 12 16 125 52 46 69 26 65 87 14 73 95 112 96 > 50 1 -0.56 10 -0.57 11 -0.65 12 -0.57 13 -0.36 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.68 20 0.08 21 -0.15 22 -0.15 23 0.66 24 0.08 25 0.09 26 0.08 27 0.12 28 0.47 29 -0.01 3 -0.36 30 -0.07 31 0.03 32 0.66 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.68 46 0.4 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 53 0.15 54 0.45 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.43 7 -0.16 8 -0.53 9 -0.57 > 10.2 > 21 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 2 donor 1 27 anion 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 11 12 32 anion 6 1 14 15 16 17 18 rings 6 20 21 22 24 25 26 rings 6 31 33 34 35 36 37 rings 6 7 24 25 28 29 30 rings > 38 > 0 > 5 > 0 > 0 > 0 > 1 > 5 > 07DA5C9600000003 > 121.1786 > 106.99 > 10 15 17846497037229518178 10032420 55 17894902997470972712 10165383 225 16056880234545743823 10369192 42 16415479346031762824 10674148 151 14562522969112919365 10838868 160 17630027490699490448 11200772 48 10159693608071692496 11456790 92 18261126188405958593 11991303 11 15984813883032460126 12104220 1 18333729117876804146 12107698 1 18273493485766627272 12166972 35 17749961071567038015 12422481 6 17989204879906349713 12660671 118 18197515119042805260 13111901 25 18341053008370501832 13692115 27 17025462125446015730 14028597 1 17895186672082232058 14068700 675 18187648045859736085 14394314 77 18340773624715804313 14849402 71 18189622820605187028 14856354 85 18339927111988441542 15131766 46 16843021278188403488 15849732 13 18060136565463324734 15968369 153 18131066078416006192 17686467 74 17845359119408225291 18336668 15 18334297569815466821 20721686 56 18270954773463225961 21033648 29 17131546155267072339 21360443 120 17828775280586038244 23576562 1 11959145567977868058 24893992 56 18260551165421072883 25019877 29 17060341841959523519 392239 28 18408326566431618800 4098825 35 18201721701171794038 469060 322 17604150329181772524 57527585 21 16269946741998511857 59755656 520 14261627335394815414 6086070 43 18262220227913330511 6523845 18 11025804189596590749 > 705.72 19.35 3.06 1.96 27.21 3.04 -0.81 -4.64 9.9 -3.35 0.04 -0.17 0.18 0.1 > 1533.492 > 380.3 > 2 5 10 $$$$