6620376 -OEChem-04172422043D 50 53 0 1 0 0 0 0 0999 V2000 3.6937 1.4539 -1.4857 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -1.7978 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 -2.4917 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3307 -0.0224 0.4833 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5800 0.2305 0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -1.5984 -0.8336 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 0.2264 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9470 1.7238 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3948 2.0591 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 0.7448 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -0.1219 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 -1.4352 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1303 -1.6432 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 -0.6525 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.1601 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -1.0544 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 1.2025 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -0.5986 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 0.7732 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 1.6658 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -0.4576 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 0.8970 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -1.5557 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -0.8400 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 1.8576 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 0.1226 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 1.4721 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -0.3202 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 1.9541 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 2.3316 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7813 2.7969 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4876 2.4830 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1642 0.9224 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2034 0.2574 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -1.1915 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 0.4224 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 -1.8890 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -1.9803 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 1.1403 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3421 -1.1527 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8407 -1.2733 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3283 -2.7130 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -2.1219 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 1.9366 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 2.7334 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -2.5271 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -1.8899 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 2.9194 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 -0.1814 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 2.2253 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 6620376 > 0.8 > 1 106 119 94 126 51 5 69 22 36 28 117 67 127 103 125 91 79 53 17 48 83 70 89 30 8 43 115 122 92 78 96 114 93 121 112 35 14 101 90 40 88 9 20 105 44 102 11 72 18 108 124 107 23 123 116 56 63 113 38 59 97 33 120 34 26 61 104 42 111 19 60 7 85 87 71 39 47 49 6 98 52 54 15 16 75 76 95 31 25 32 100 84 86 118 45 66 110 73 24 74 27 13 109 50 3 82 99 129 55 62 77 128 46 130 81 57 10 65 21 64 58 68 4 80 2 12 37 29 41 > 33 1 -0.2 10 0.27 11 0.3 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 39 0.37 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 18 19 21 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 006504D800000001 > 80.8935 > 45.686 > 10 15 18409728503907505344 10165383 225 18130506427651069616 11719270 70 18409168809439411687 11796584 16 15575011567318007490 12166972 35 18411145753306383609 125118 31 18341896255651205409 12516196 113 18272373074807039273 13073987 5 18201445744557782121 13533116 47 17988366971011188070 13692114 37 17604150427639707611 13782708 43 17167867486855904635 13835254 42 17774732956703552648 13914758 101 17022896844674697813 14170010 4 18341897402375363501 14251764 18 17894350007482939004 14347424 109 17749103414149141552 14461889 52 18411138073319328811 15142383 8 17095517375258912636 15183329 4 17022906739783365185 15352257 5 10737294528174229689 15419008 42 18119519943439820063 15419008 91 18335968801656891061 1577012 14 17749119898006654093 1979834 28 18342741810805998206 20157964 124 17988925557256588030 20511986 3 18202271511580437151 20567600 234 18131067156135714816 21130935 74 18342463604025651659 21315759 40 15936128586581582899 21792934 111 18338508638951001880 21859007 373 18041830702083824533 220451 1 12751243584439516309 22149856 69 18200049373528128121 23081809 10 16877953741148241831 23522609 53 14129924456928927823 3004659 81 17894642439401081628 3383291 50 18040722498033137403 34797466 226 16200159806563747244 4072396 5 18409448090098881684 4073 2 17677342730408777523 4325135 7 13254793542798212289 4340502 62 18202283615199080382 465052 167 12251900374516575376 5104073 3 18341901731960789873 6441014 3 17258783620703464966 > 532.82 22.65 2.16 1.29 26.53 0.04 0.29 0.71 7.56 0.06 -0.42 -2.09 -0.05 1.7 > 1138.41 > 295.9 > 2 5 10 $$$$