73333 -OEChem-05122402453D 58 60 0 0 0 0 0 0 0999 V2000 -5.6421 -3.9160 -1.7082 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 4.9771 -1.4054 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 1.0227 -1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -0.3526 1.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -0.2623 -0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -1.0982 -0.7285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -0.2166 2.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -1.3597 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 0.9365 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 0.3427 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -1.5430 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 0.8041 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.5726 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -0.0965 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3701 -1.1273 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 1.2708 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -0.0390 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 -1.1870 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 2.0998 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 -2.0096 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 1.6940 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 -1.0477 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 -2.1290 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 3.3519 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 -2.9517 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 2.9460 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 -3.0114 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 3.7748 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6584 -0.3003 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 0.4095 3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -1.1978 3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -1.0743 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -2.3286 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 1.3008 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 1.6978 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 0.4087 3.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 1.3650 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -1.9759 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -2.2587 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 1.7628 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.5584 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -0.6831 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -1.5766 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 0.0049 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 -0.5161 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 1.7927 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -1.9865 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 1.0763 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -1.9492 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -0.5626 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0453 -2.0795 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5886 -2.1775 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 3.9987 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -3.6363 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 3.2741 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6678 -0.2952 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7029 -0.7706 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3430 0.7386 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 29 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 73333 > 1 > 1 94 37 91 81 71 79 65 73 25 49 100 10 61 17 42 20 72 96 76 92 19 30 88 67 99 60 48 80 74 85 29 46 12 21 95 5 4 55 23 26 52 68 34 9 24 35 2 63 98 86 59 57 51 56 101 44 47 90 87 7 6 93 40 75 38 53 28 82 58 89 77 54 70 64 97 84 22 50 43 15 45 16 18 11 27 3 8 62 33 32 83 66 31 13 14 41 78 39 69 36 > 35 1 -0.19 11 0.3 12 0.3 14 0.29 15 -0.14 16 -0.14 17 0.69 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.19 3 -0.57 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.66 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 0.27 8 0.27 9 0.27 > 10.2 > 6 1 3 acceptor 1 4 cation 1 6 donor 6 15 18 20 23 25 27 rings 6 16 19 21 24 26 28 rings 6 4 5 8 9 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00011E7500000001 > 58.8448 > 30.447 > 10165383 225 18129390298283415481 10670039 82 18114181930487928944 10871710 139 18259703376882532777 11101153 10 18261962963240246012 11315621 246 18342455967383759015 11477941 20 18335136509692560420 12788726 201 18260539026994045099 12895837 130 18115322089739455172 13540713 5 17605259688873932248 13673619 4 17917714664196934571 13690498 29 18342175578717009523 13757389 114 18339078173817847029 13782708 43 17917430973038158854 14114211 80 17763180246318051513 14347332 77 18410004438250017938 14556957 393 18041006171547248253 14910302 57 18131060580324461515 14955137 171 18264495173543144123 15183329 4 16660649545096560522 15461852 350 18341341033604102310 15664445 248 17903900499111298809 15842332 3 17605814951020568651 15876981 60 18260557726960158757 16994733 274 14346335885312220351 1813 80 18122323926056354147 18643901 69 18202572786657205471 21033650 10 18335985281350843808 21756936 100 17531822259267370272 22393880 68 18341330016332473634 22899556 56 15625404389155240747 22907989 373 18189594087442268637 2838139 119 17895486864790246488 340366 18 17615391576918691291 3610482 184 17677918754901764620 44062 13 18268988696032694490 484985 159 17489598826891553931 497634 4 17917722326175750841 531348 171 18265337218391617018 6608658 132 17968373446839243085 7237137 82 18413108350926889625 > 561.45 17.62 4.53 1.83 39.74 3.26 0.84 -9.63 -8.91 -11.21 -3.12 0.28 -0.24 -1.1 > 1172.126 > 318.7 > 2 5 10 $$$$