60185617 -OEChem-05062402583D 82 86 0 1 0 0 0 0 0999 V2000 0.5945 1.4512 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -0.2985 0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 3.8055 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 -1.7874 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 0.9486 -0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 2.9449 0.1527 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1732 -1.9152 -1.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 2.5162 -1.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1138 2.1219 -0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2146 1.2888 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 3.3418 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 1.9315 -0.6906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8868 3.1916 -2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -1.2330 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -0.1856 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -1.8117 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 0.5975 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.3775 1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -2.8430 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.2378 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -2.8806 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 2.5280 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 1.2870 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 2.6656 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 3.9823 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -1.7427 -2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -2.1245 2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -3.7488 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 0.1419 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -3.7800 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 1.7556 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -1.7366 4.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -4.6533 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -0.6025 4.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -4.6669 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 0.3892 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 2.2787 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 -0.4542 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3829 1.4354 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1614 0.0690 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 -2.5924 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 3.2439 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 1.4110 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 0.4517 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 1.4698 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 4.1048 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 3.8113 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 2.7300 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 4.1676 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 3.3724 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 2.5653 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -0.0634 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 1.1804 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 2.6760 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 1.9136 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 0.5366 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 2.0496 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 0.8019 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 2.1682 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 3.5948 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 4.1760 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 3.6651 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 4.9279 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 -1.2103 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 -1.1987 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -2.7303 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -3.0088 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -3.7499 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 1.0236 3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 -3.7960 -3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -2.3167 5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -5.3519 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -0.2966 5.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -5.3772 -2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 4.1585 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -0.0307 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5069 3.3412 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 1.8438 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -0.5284 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -2.3102 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 -2.5836 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 -3.6240 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60185617 > 1 > 1 3 59 19 24 52 42 48 50 34 20 54 23 17 32 29 69 60 45 64 11 53 33 39 70 13 62 9 37 38 7 25 27 46 31 10 16 4 8 2 49 36 21 63 12 47 30 41 40 65 28 57 71 58 67 55 15 22 18 44 56 6 26 61 43 5 68 35 14 66 51 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C1100000001 > 138.0664 > 55.912 > 11421498 54 17202481096240251280 11578080 2 17270033175300882880 12156800 1 17695876184764728384 13383661 66 17772784677901956167 13726171 33 18408891711577766529 14068700 686 18408603630530528373 15001296 14 18408042884253135453 15297060 5 18202289104309631603 15484559 13 17895209808380634860 17909252 39 18196669401200051989 19319366 153 17823124795571785883 20764821 26 18197189565248764799 21133410 90 16913429642457963715 22121540 332 16912257567489563890 23559900 14 17981035315628647477 25222932 49 17894349991178757011 3493558 16 15363628498193934847 > 805.34 10.34 6.13 3.49 14.68 2.55 4.04 -5.95 -1.91 -0.11 -3.35 -3.2 2.15 -0.03 > 1735.379 > 444 > 2 5 10 $$$$