60190399 -OEChem-05082404223D 63 68 0 1 0 0 0 0 0999 V2000 7.7711 0.3083 -2.5969 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -3.7561 2.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 1.4951 1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 -2.9152 -1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 2.6643 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 -0.1339 1.5164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -2.5291 0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.6061 0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 1.0071 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 2.0060 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 2.0637 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 4.6696 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 4.0663 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 0.7932 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -0.3628 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 4.5147 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 5.8532 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 -1.4636 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -1.5260 1.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6537 -0.7508 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -2.1258 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -2.3994 2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 0.3421 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -0.1084 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.8778 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 -0.8500 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 -2.2142 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -0.3724 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 -1.4442 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 0.9293 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 -4.3099 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 -1.2143 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 1.1594 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7258 0.0876 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 1.5771 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 2.6335 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 2.7320 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 1.6930 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 4.6472 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 4.5861 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 4.2468 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 1.7436 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 0.3360 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 4.3788 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 3.9912 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 6.2286 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 6.6174 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -1.9500 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -3.4735 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -2.2446 3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -2.1951 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 0.9541 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -3.9354 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -0.3457 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -1.5849 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -4.2935 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -2.4634 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 1.7982 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 -4.7075 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 -4.8443 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -4.4929 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -2.0484 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 2.1719 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60190399 > 1 > 1 13 30 33 16 12 17 15 3 9 29 21 18 23 31 28 8 11 10 14 20 22 34 24 4 7 32 2 6 27 35 25 5 19 26 > 48 1 -0.19 10 0.21 11 0.21 12 -0.19 13 0.37 14 0.3 15 -0.16 16 -0.2 17 -0.2 18 -0.33 19 0.48 2 -0.68 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 0.19 39 0.1 4 -0.36 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 6 -0.66 62 0.15 63 0.15 7 0.03 8 -0.55 9 0.16 > 8.8 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 15 18 20 21 rings 6 20 21 24 25 26 27 rings 6 28 29 30 32 33 34 rings 6 6 9 14 15 18 19 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966EBF00000001 > 111.8876 > 66.156 > 10190206 1 18335419041194328701 10319926 262 8214142971837542360 10871710 139 18260554381038216081 10940486 97 17616794558077379882 11200772 71 18335136432594087141 11227688 84 18335422413224236955 11410812 94 18409737240873461708 11621639 254 18116738350789232676 11991303 11 18266740173896267029 12788726 201 18334288799075212000 13540713 4 17917129664118890328 13540713 5 17970895675047334210 13690498 29 18343022207170898021 13782708 43 17275103976604372526 13911987 19 17895193354381989755 14068700 675 18336539521042100956 14114211 80 17837781027572153137 14289585 56 17915717925648635407 14294032 229 18267311941428473561 14347332 77 18343018887493844626 14556957 393 18261689158869229404 14930077 153 18334587849021726932 14955137 171 18191317163907470755 15198563 99 18411135857685884149 15475509 8 18271525411840837747 15575132 122 18261681354913846409 15705408 1 17832119982335607757 15950262 2 14924760356133949927 15968369 26 17183051982769433389 16994733 274 15647314344049172055 20775438 99 17693922404041882126 21033648 29 13624096504178106844 21033650 10 18261108564957734971 21365058 113 18122904498192051751 21641784 216 17968642891723171629 22899556 105 18413390947429453262 23559900 14 18129659841439856040 244849 19 17416943119981853536 24771750 20 16820237369445886173 249057 25 17822561730181430520 255183 451 17983287420854788871 27425 322 17099465567259872137 3552219 110 15578986383024552728 46194498 28 17846214510291840128 6058803 2 17971736801384917835 > 654.9 14.86 6.41 2.1 24.53 7.2 0.29 -3.91 -14.68 -15.02 -2.06 1.67 -1.04 -2.27 > 1433.854 > 358.8 > 2 5 10 $$$$