60190499 -OEChem-03292401353D 73 78 0 1 0 0 0 0 0999 V2000 -0.2461 -7.9883 -2.2073 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -1.3977 2.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -2.5770 1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 3.3337 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 5.0056 -1.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -1.2050 1.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 1.9937 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 0.8312 0.3186 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -3.5042 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.2444 -0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 1.1389 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 1.3574 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -0.0282 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.3870 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 0.7402 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 0.3768 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -0.9824 1.2672 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3131 2.9993 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.7497 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 2.4492 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 2.0911 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -1.1389 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -2.4530 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 3.7067 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 2.2719 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 2.9254 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 4.5521 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 4.1658 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -4.6498 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 1.2111 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -5.6113 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -4.8164 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 4.5516 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 0.0926 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 2.2969 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -6.7393 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -5.9443 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 0.0596 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0483 2.2641 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -6.9057 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7229 1.1454 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -0.3143 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.3036 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 2.1080 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 3.1608 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 1.4404 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -0.2463 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 -1.7057 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 3.8246 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 3.4206 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.6182 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -0.0816 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 0.3134 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -1.9908 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -0.2436 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 4.0353 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 2.5640 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 5.5195 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -3.4446 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -1.4981 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 0.4058 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -5.4936 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9795 -4.0931 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5290 5.3433 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 4.4052 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0518 3.6593 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -0.7603 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 3.1993 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -7.4879 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -6.0723 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 -0.8114 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6103 3.1088 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8086 1.1198 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 22 1 0 0 0 0 2 60 1 0 0 0 0 3 23 2 0 0 0 0 4 25 2 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 53 1 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 9 59 1 0 0 0 0 10 25 1 0 0 0 0 10 30 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 34 67 1 0 0 0 0 35 39 2 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 70 1 0 0 0 0 38 41 2 0 0 0 0 38 71 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 60190499 > 1.2 > 1 9 18 12 31 34 35 29 32 20 11 13 21 17 19 38 26 3 25 6 15 4 23 28 14 16 5 22 7 27 37 24 10 2 8 36 30 33 > 54 1 -0.19 10 -0.55 11 0.18 12 -0.18 13 0.3 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.68 21 -0.15 22 0.28 23 0.69 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.08 29 0.12 3 -0.57 30 0.12 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 5 -0.36 53 0.27 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 61 0.37 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 8 0.03 9 -0.55 > 9.6 > 15 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 5 8 12 16 20 21 rings 6 20 21 24 26 27 28 rings 6 29 31 32 36 37 40 rings 6 30 34 35 38 39 41 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 03966F2300000001 > 127.7832 > 76.301 > 10290309 65 18339094691903117850 10622 236 17190387919875931402 10864689 126 18337964368812710094 10940486 97 18187935040339759052 11297010 23 18119515553736044685 11763715 3 17541676344426435868 14856354 85 16588033428510137896 14955137 171 16825324212984580577 15230672 131 18114741530862758032 15324884 4 17245579702204132417 15361156 5 17899991714284885128 15406563 47 18264498295905694690 15439362 3 17901946344679052381 15664458 157 18409158927263340621 15773216 30 18051406271978466629 15803439 3 18117810305573814231 15927050 60 18408036313048235234 16989713 51 18124322859886570452 19311894 1 17905880732580496639 21133410 171 17183006795935730730 21133665 82 18186807942563626434 21796203 349 15891968531097261856 21987440 362 18115592526249028956 24771750 20 18119802517601259217 25019877 29 18334862692990770045 255183 313 18124621883482851339 3103668 31 18119799460027851479 3383291 50 18342747338191479578 3504750 166 18054232304698876078 4017518 198 18338238151070184838 4046055 25 17334496497960215014 5080951 261 17845655983600547078 5223283 242 17475507756564387863 57527293 21 17764050329287240944 57527295 17 17773302436721626337 6636735 143 18198885059872062760 > 788.1 16.37 11.83 1.72 40.27 29.39 -0.46 -26.35 4.64 -14.11 8.84 -2.39 0.97 4.45 > 1727.26 > 426.5 > 2 5 10 $$$$