52108964 -OEChem-04242422253D 59 62 0 0 0 0 0 0 0999 V2000 4.5949 -0.1434 1.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -0.3875 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -0.1665 -0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 0.6601 -0.0253 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8833 1.8945 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -1.7136 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 0.7909 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -1.4499 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 0.4403 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -0.8888 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -0.4944 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -0.0594 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 0.6525 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -0.5623 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 -1.7416 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -0.0492 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 0.0382 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 2.4720 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 2.6372 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -0.6226 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -2.9564 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 0.0587 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 0.1461 -1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1595 0.1564 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 3.3147 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 2.9705 -1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -1.8521 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -3.0195 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 -0.1246 3.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 1.5671 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 1.2003 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -2.2074 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -1.9431 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -0.2574 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 1.3657 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -0.2116 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -1.7429 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 1.5477 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 0.0168 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 1.6836 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 3.0903 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 3.5696 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 2.0521 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 0.2741 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 -3.8856 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 0.0732 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 0.2182 -2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2398 0.2395 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 3.7693 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 4.1204 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 2.7126 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 3.6153 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 2.0735 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 3.4990 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 -1.8993 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 -3.9829 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -0.9884 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 0.8263 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 -0.2087 3.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 27 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M CHG 1 4 1 M END > 52108964 > 0.8 > 1 34 132 137 12 107 92 70 135 108 25 37 98 90 91 10 128 31 119 138 147 76 74 84 53 49 136 122 18 15 121 6 102 100 103 46 50 88 93 85 125 113 123 44 62 94 33 27 146 133 143 9 131 51 118 40 16 42 81 111 3 52 26 54 148 140 64 80 68 114 127 21 66 55 61 144 117 95 106 110 86 97 129 63 115 7 87 72 134 96 105 13 77 71 139 83 120 58 112 28 32 65 43 124 36 45 35 30 116 38 24 79 104 59 39 67 69 56 29 75 82 101 20 14 23 48 145 4 60 89 126 57 130 99 78 47 109 41 17 141 142 5 11 22 19 8 2 73 > 35 1 -0.36 10 0.37 11 0.77 12 0.1 13 0.46 15 0.31 16 0.08 17 -0.15 18 0.37 19 0.37 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 38 0.46 39 0.15 4 -0.18 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 55 0.15 56 0.15 6 -0.62 7 0.37 8 0.37 9 0.37 > 7.2 > 8 1 1 acceptor 1 3 cation 1 4 donor 4 2 4 6 11 cation 6 12 16 17 22 23 24 rings 6 14 15 20 21 27 28 rings 6 2 3 7 8 9 10 rings 6 4 6 11 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 031B1EA400000001 > 130.7332 > 40.631 > 10319926 262 18201715146244254458 10411042 1 18052541256247918807 10670039 82 18409171008683765366 10912923 1 17749387070667986690 11059845 2 17761753089215164120 11062273 23 18412547618205533539 11101153 10 18115314517116130733 11315181 36 18334299798486248885 11545043 162 18060704996248306442 12107183 9 17682384858789732627 12166972 35 18114184197756388652 12236239 1 17894630374495386686 12390115 104 18270408195935575723 12403259 415 17561082514508797298 12422481 6 17750788840682574278 12664476 115 17775566455447314784 12788726 201 18408602583053795531 13533116 47 16733252518018064298 13631057 29 18410575123956497339 13782708 43 17418377982761570158 14068700 675 18262517134448942639 14118638 360 18411139108374850095 14294032 229 18262803961245567501 14856354 85 18261681475099331295 15183329 4 17894630387570329238 15419008 47 17632580469738971880 15513586 35 17752234874203684629 1577012 14 17967818228591137268 17686467 74 18191587660731747672 17844677 252 18343308101975060680 18927931 339 18342177812796602423 19377110 9 17967251987928103818 19489759 90 18411421721617653255 21033648 29 17346308289726383408 21033650 10 18116740446653398286 21236236 1 18409169909087676591 21267235 1 18264215880167622303 21792961 116 16916799449247107900 2297311 6 18272377503081877607 2303208 19 17632587062856662014 23081809 10 17748827415202375270 23522609 53 17605014562680831540 23557571 272 18202294597039877781 23559900 14 18267019651660158005 24771293 8 17967821596115309580 25147074 1 17603861187450924822 32027 91 13407337523031487888 335352 9 18409448112264840847 3418910 222 18199477730551318136 34797466 226 17988650748232540788 350125 39 18408605881382410885 397830 11 17273688965543325274 4015057 19 15123499342102054986 497634 4 18334297569667248045 508706 21 17988357066363514576 5104073 3 18270116807974464458 6086070 43 18040984155513733932 6327066 14 17970341513240955629 9831232 110 18267026060459064614 9849439 229 17624421879172172577 > 566.03 18.2 3.06 1.82 21.38 1.17 0.88 -2.28 0.52 -8.73 0.21 2.85 1.09 -0.72 > 1216.122 > 312.5 > 2 5 10 $$$$