16500 -OEChem-09032121193D 63 66 0 1 0 0 0 0 0999 V2000 -0.3572 3.4667 1.1986 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.6623 1.6752 1.5647 P 0 0 1 0 0 0 0 0 0 0 0 0 3.0375 1.6867 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -0.8219 -0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.0131 -3.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -0.6735 -3.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 3.2251 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 0.2338 0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6128 -2.2109 -1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -4.0059 -0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 0.5051 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 2.0963 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -2.7404 0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 4.5426 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 2.6889 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.8423 2.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.7059 3.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -0.6076 -0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -2.4453 0.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 0.1326 1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -1.3788 3.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -3.3212 3.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 1.5720 -2.9492 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3367 0.1666 -2.4712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1037 2.3788 -1.6567 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3925 0.4325 -1.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5157 -1.7951 -0.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3273 -2.7146 -1.1141 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1665 -0.3458 -1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0394 -2.1726 -0.4795 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7655 2.4714 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 0.0780 -0.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8140 -2.9872 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -0.7016 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -1.6774 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.8471 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -2.1771 2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -0.2895 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 1.6507 -3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 -0.2875 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 3.3838 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 0.5377 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 -1.8892 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 -2.8228 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -0.2444 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -2.1969 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 2.9639 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 1.4726 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 1.0477 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -2.7034 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -4.0612 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 2.9310 -4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -1.5303 -3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -1.8453 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 -2.1268 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -3.9276 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 1.4192 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -3.2640 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 0.3259 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 3.6079 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 4.3358 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -3.9185 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -3.5398 4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 27 1 0 0 0 0 9 55 1 0 0 0 0 10 28 1 0 0 0 0 10 56 1 0 0 0 0 11 29 1 0 0 0 0 11 57 1 0 0 0 0 13 33 1 0 0 0 0 13 58 1 0 0 0 0 14 61 1 0 0 0 0 15 60 1 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 35 2 0 0 0 0 19 36 1 0 0 0 0 20 34 2 0 0 0 0 20 38 1 0 0 0 0 21 37 1 0 0 0 0 21 38 2 0 0 0 0 22 37 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 31 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 32 1 0 0 0 0 29 45 1 0 0 0 0 30 33 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 36 1 0 0 0 0 35 54 1 0 0 0 0 36 37 2 0 0 0 0 38 59 1 0 0 0 0 M END > 16500 > 1.6 > 1 97 8 18 137 91 98 4 33 81 55 51 38 80 63 133 73 77 117 118 44 3 111 78 99 26 22 54 101 104 57 35 37 84 76 89 15 120 75 69 29 61 17 124 88 113 128 50 71 2 103 131 115 43 114 56 9 31 83 134 123 121 48 79 109 119 14 86 132 60 49 96 110 92 122 82 30 67 21 46 16 127 59 70 87 42 108 68 139 130 7 11 95 62 36 90 135 106 28 45 107 64 40 47 93 94 27 58 102 25 74 136 126 12 66 125 72 19 85 105 112 53 39 13 23 41 5 116 24 52 10 129 100 65 138 34 20 6 32 > 50 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.68 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 0.05 19 -0.57 2 1.51 20 -0.57 21 -0.62 22 -0.9 23 0.28 24 0.28 25 0.28 26 0.54 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.56 33 0.28 34 0.11 35 0.04 36 0.23 37 0.41 38 0.47 4 -0.56 5 -0.68 52 0.4 53 0.4 54 0.15 55 0.4 56 0.4 57 0.4 58 0.4 59 0.15 6 -0.68 60 0.5 61 0.5 62 0.4 63 0.4 7 -0.55 8 -0.55 9 -0.68 > 11.2 > 27 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 22 cation 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 3 18 19 35 cation 3 18 20 34 cation 3 20 21 38 cation 5 18 19 34 35 36 rings 5 3 23 24 25 26 rings 6 20 21 34 36 37 38 rings 6 4 27 28 29 30 32 rings > 38 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 0000407400000001 > 51.838 > 137.697 > 10032420 55 16754647115364932117 11093857 51 16971702221348318037 11434127 23 16842732964985123114 11578080 2 17972283353074341212 11828532 37 17774425188464394399 12147406 95 17696446840174763663 12166972 35 18260536814933290175 12788726 201 18271260347285526700 13009979 54 18337664231269759458 14068700 675 18335126588950725742 14674994 50 17249739102429006508 15001296 14 18409451388354391445 15297060 5 17916593016244313939 19026451 147 18270113663936648807 19319366 153 17969525829492807728 20600515 1 18054758802641942273 21133410 90 17979596157818883789 21315764 21 17676476251159106517 22121540 332 17130684215755206816 23559900 14 17630053899793068149 238 59 16877946087347643542 3052486 1 18272377416786581037 35225 105 17555705760672556300 4394409 98 18048860928509187213 474144 1 18260829289247067727 581034 39 17839748058199749451 86090 222 16894552265082189755 > 676.78 8.83 5.19 3.54 7.04 1.97 -0.03 -5.64 2.99 1.4 -1.76 -3.27 0.55 -5.08 > 1408.803 > 386.2 > 2 5 10 $$$$