69621434 -OEChem-05052414463D 80 85 0 1 0 0 0 0 0999 V2000 4.2529 0.4502 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -4.0226 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 1.5821 -0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 2.4428 0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -2.0046 -0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -1.9783 1.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -3.8764 1.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 1.4742 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4106 0.9778 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3931 2.0749 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8025 0.3721 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4358 1.0790 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 2.9959 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 1.8942 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 2.0227 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.8834 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 1.4622 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 -0.1459 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 0.6179 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -1.5216 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.1966 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6969 -1.3696 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 -0.6387 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 0.0061 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -2.1335 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 0.2055 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -3.3427 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -3.9760 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -3.2896 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 0.7951 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 -5.2898 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -5.8892 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 -5.1480 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 2.1472 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5339 2.9639 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 2.3701 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2843 4.3170 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5877 3.1296 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1864 5.0764 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3381 4.4827 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 0.6055 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4531 1.8071 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 0.2308 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4635 2.1937 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5697 3.0539 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7315 -0.7036 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3994 0.4999 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3701 1.5818 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6698 0.3451 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 3.3971 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 3.8735 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0635 2.7364 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 1.4676 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8166 2.5326 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 1.2040 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 -0.0429 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 0.6001 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 2.2882 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -0.3736 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.6875 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -2.1195 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 -0.0401 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -1.4568 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 0.6461 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.1985 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -1.5084 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -0.3818 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 1.0189 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 1.4244 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 -0.0092 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 -5.8612 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -6.9070 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7543 -5.5687 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0947 1.3519 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 2.7782 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8899 1.3163 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3896 4.7905 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4841 2.6672 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9919 6.1300 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0403 5.0741 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 27 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 6 66 1 0 0 0 0 7 29 1 0 0 0 0 7 33 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 19 60 1 0 0 0 0 20 25 2 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 26 30 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 36 2 0 0 0 0 35 37 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 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > 69621434 > 1.4 > 1 105 121 73 23 16 79 66 46 122 42 65 124 119 125 41 113 36 78 135 85 134 126 69 40 111 28 6 27 120 87 56 91 103 99 107 63 38 67 88 47 127 53 90 108 84 129 82 37 7 93 96 32 100 22 39 3 54 104 15 81 48 132 59 29 75 55 43 30 115 128 58 60 61 133 83 11 131 9 102 45 12 106 80 70 51 31 123 71 94 68 114 97 24 26 50 20 95 52 57 10 72 118 62 4 14 116 21 92 110 2 74 34 101 117 25 109 5 64 130 33 98 17 19 13 112 76 35 49 8 89 77 44 18 86 > 45 1 -0.36 13 0.27 14 0.27 17 0.28 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.67 22 0.12 24 -0.15 25 -0.15 27 0.54 28 0.09 29 0.41 3 -0.56 30 0.28 31 -0.15 32 -0.15 33 0.16 34 0.42 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 5 -0.48 6 -0.87 60 0.15 61 0.15 64 0.15 65 0.15 66 0.4 7 -0.62 71 0.15 72 0.15 73 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.27 80 0.15 > 12.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 acceptor 5 8 9 10 11 12 rings 6 18 19 20 22 24 25 rings 6 35 36 37 38 39 40 rings 6 4 13 14 15 16 17 rings 6 5 6 21 27 28 29 rings 6 7 28 29 31 32 33 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 042656BA00000001 > 123.8437 > 66.006 > 10675989 125 18050855421052990711 10838868 160 18340765945535948069 11411753 3 18199487587411215214 11443803 9 18186235139791619739 11693224 71 18342453708331084077 12522641 68 18131631184369001983 13008946 119 18341334418869053155 13008946 335 18334016051804524899 13540713 4 18269292260390771126 13947947 74 18059860532769873657 15439362 3 18339361851389840951 16664035 1 17905048045311162198 19302320 297 18187088364614980340 19304671 126 17916596310937924109 21033648 29 18334021566784898813 21585481 151 11241975858929599933 21867126 195 8286190644010861057 23522609 53 17460049576849870884 23576562 1 11023836097921785290 24771293 8 18411132520522863677 4756326 101 17274526699320605216 6201320 215 18337388361768857627 6691757 9 18114448029307562823 6698420 124 18338241462236749047 9896288 288 18189616218634298482 > 785.65 33.82 8.34 1.67 21.18 9.19 -0.22 -61.18 -15.54 -23.92 -2.41 2.13 0.18 0.76 > 1689.58 > 430.8 > 2 5 10 $$$$