52325797 -OEChem-04192417403D 47 48 0 1 0 0 0 0 0999 V2000 -2.2141 3.0681 0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -2.3532 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 2.3408 0.6653 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8956 1.1899 -0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 2.0958 0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1654 0.6382 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.8893 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 2.6696 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 0.2137 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -0.2877 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 2.1151 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -1.6380 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -1.1367 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 1.1861 -2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -2.0625 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 0.0702 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -2.6280 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 1.2746 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -1.1671 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -1.3738 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -2.7769 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -3.3277 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 2.7214 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 1.8790 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 3.3468 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 0.8387 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 2.4669 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 2.5257 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 3.7464 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 2.2047 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 0.0315 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.4847 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 1.6788 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 1.9341 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 0.6864 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -3.1117 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 -0.1335 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 0.3253 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -2.7789 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -2.2894 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -3.5919 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 1.4197 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4761 2.1137 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 0.3476 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -0.6154 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -3.3189 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -4.3415 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M CHG 1 3 1 M END > 52325797 > 1.2 > 4 30 93 26 92 22 9 48 102 52 35 100 38 101 98 27 95 61 76 21 45 8 105 19 66 69 124 63 96 2 113 103 117 120 33 89 46 5 1 24 115 12 16 29 62 36 17 81 72 70 74 3 97 108 119 90 25 122 106 11 23 50 42 109 107 73 75 43 84 40 121 111 39 78 53 88 112 87 104 54 49 58 123 82 114 14 65 79 15 7 110 85 116 60 32 80 118 51 55 41 44 77 86 20 83 59 71 34 64 6 91 68 47 31 56 99 94 37 10 18 67 28 57 13 > 29 1 -0.57 10 -0.15 11 0.57 12 -0.14 13 -0.15 14 0.14 15 -0.15 16 0.48 17 0.14 18 0.3 19 -0.04 2 -0.28 20 -0.15 21 -0.15 22 -0.01 24 0.45 25 0.45 3 -0.91 31 0.15 32 0.15 36 0.15 4 -0.66 45 0.15 46 0.15 47 0.15 5 0.65 6 -0.14 7 0.56 9 -0.14 > 7 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 2 19 20 21 22 rings 6 6 9 10 12 13 15 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031E6DA500000004 > 46.609 > 30.446 > 121448 382 18044958976284852772 12156800 1 13637798294921953003 12422481 6 14803486881768727666 12553582 1 18269550533774052956 12592029 89 17907589021541902881 12596599 1 17554354757008299371 12633257 1 18192402265534879368 12788726 201 17988370260619027201 128993 33 18187098255401669215 13140716 1 18409157823065900275 14081887 123 18341325707873971368 14178342 30 18264762345266168561 1420 336 18339354167640243283 14251740 79 17049105666838437886 14251757 17 17903038409328870935 14251757 5 18051714160935489014 15635459 17 18126285491503623063 16752209 62 18196372516118416965 19591789 44 18410852123840730809 20600515 1 17841414952656896360 20645476 183 18115320968356903837 20905425 154 18196360644575363010 21197605 99 15314349653884373854 23184049 29 18411971477357473848 23419403 2 14882355851799150925 23557571 272 18340202019912060074 445580 8 17617375078693652601 6287921 2 16470123175742055086 6443956 14 17328020383679422255 81228 2 18263367039583257593 9709674 26 18272083950314304397 > 431.05 6.18 4.24 1.66 2.52 0.73 -0.37 -0.51 -0.91 1.11 1.44 -1.5 0.11 -0.36 > 894.182 > 249.2 > 2 5 10 $$$$