46505465 -OEChem-04192419473D 80 83 0 1 0 0 0 0 0999 V2000 2.1475 0.2874 1.4702 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -0.4151 -3.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -3.3899 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 5.2438 -0.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 -0.6307 0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4567 -1.5451 2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 -0.6966 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 -1.5076 -0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 0.7010 1.8324 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 0.2826 -1.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -2.3375 -1.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.2983 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -1.3678 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 0.7404 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -2.6013 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -2.4444 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -1.8279 -1.8580 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3302 -0.7367 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 1.3718 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -0.5782 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -0.2794 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -3.0527 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 1.3021 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 1.5528 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -2.9588 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 1.7338 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 2.6122 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 2.9741 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 3.8526 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 4.0336 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 -2.0657 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -2.4331 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -1.4315 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -2.1663 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 -1.1648 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -1.5321 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 6.0447 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 6.9124 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2711 -1.2548 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4520 -0.3039 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3369 0.3750 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -0.6091 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -1.4817 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6743 -1.3197 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 -2.4270 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 1.2466 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 0.9170 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 -3.3496 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -3.0221 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 -2.1347 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -3.4158 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -1.9083 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2555 -1.2361 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -0.9174 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 2.4314 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 1.3274 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 -3.9587 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -3.2082 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 1.2110 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2438 2.3650 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 0.8284 3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.9286 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 2.5686 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -2.0390 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 3.1064 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 4.6655 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -2.9258 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -1.1393 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -2.4603 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 -0.6690 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 6.6774 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 5.4312 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 7.5493 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 6.2939 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 7.5483 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2792 0.3692 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 -1.2214 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3053 0.6392 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5021 -0.2803 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8592 1.2843 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 4 30 1 0 0 0 0 4 37 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 39 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 64 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 46505465 > 1.4 > 2 3 87 49 9 43 56 101 37 50 10 14 94 60 92 79 36 102 57 45 110 84 88 118 111 46 63 82 72 40 69 16 8 61 85 115 83 15 22 109 53 80 66 93 103 117 25 44 100 6 68 27 77 48 105 78 89 42 47 39 98 24 119 28 71 34 91 96 13 12 7 30 35 51 104 62 20 70 5 81 29 23 108 65 1 76 112 74 59 107 95 17 86 64 58 73 33 21 19 52 114 38 116 97 75 99 26 90 55 113 4 106 18 67 41 32 31 54 11 > 47 1 -0.38 10 -0.24 11 -0.55 12 0.27 13 0.27 14 0.27 16 0.3 17 0.36 18 0.27 19 0.27 2 -0.57 20 0.57 21 0.5 22 0.06 23 0.27 24 0.12 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.12 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.09 37 0.28 39 0.63 4 -0.36 40 0.28 5 -0.43 6 -0.57 62 0.15 63 0.15 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.66 9 -0.81 > 15.8 > 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 9 cation 5 8 10 17 20 21 rings 6 24 26 27 28 29 30 rings 6 31 32 33 34 35 36 rings 6 7 9 13 14 18 19 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02C59DF900000002 > 123.3848 > 60.901 > 10190108 129 18040712559278055114 10439779 11 18123201365993791375 11297750 10 17698188174145235382 11456790 92 17968392191115058035 12422481 6 18271519910013800006 12788726 201 18261398879889867934 13150687 139 11455893589379493698 13560911 23 18189335839786689787 14028597 1 17530959160004006258 14394314 77 17979071914786012212 14395042 24 18259984881787475028 15131766 46 16557890377986420546 15406563 190 18337942395106026160 15840311 113 17560809822592949430 15968369 153 18270968951324382621 16067689 68 15792553181347479762 23576562 1 12750655413911229882 23845131 108 17761771771906507276 24180151 46 17894341181805616506 24771293 8 18129940199719957254 44802255 64 13541904706734169460 54728670 133 18339912715120791812 58260988 647 13695582252852969918 > 793.36 20.3 6.78 2.38 4.09 16.27 -0.48 -6.3 -20.17 5.82 0.93 -1.08 -0.52 3.27 > 1655.598 > 454.2 > 2 5 10 $$$$