59178108 -OEChem-04182411383D 56 59 0 0 0 0 0 0 0999 V2000 -3.6269 0.6977 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 -0.7363 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 0.6244 -0.6617 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 3.0584 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -0.7234 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 1.1683 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 3.3900 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -0.1892 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 0.4059 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4937 -0.3191 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 0.2556 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 1.2881 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5415 -0.9099 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 2.5302 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 3.1297 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 2.4779 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 1.2382 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 2.5119 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -2.7285 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -1.8006 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 -3.9424 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -1.6577 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -3.0145 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -4.0855 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 0.6803 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -2.5532 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 -5.1029 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 1.4726 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.8339 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -1.1766 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 0.2092 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 1.1988 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -0.5181 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 -1.0605 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 0.6380 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 1.2310 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 -0.0570 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -1.6765 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0431 0.0180 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9863 -1.2563 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 3.0471 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 4.1051 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 0.6801 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 4.0666 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.7372 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -3.1398 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -5.0241 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -0.9961 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -2.6946 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -3.2634 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 -1.5484 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -5.4085 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 -4.8495 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -5.9740 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 1.0703 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 3.5365 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 5 48 1 0 0 0 0 6 18 1 0 0 0 0 6 25 2 0 0 0 0 7 18 2 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 17 43 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 59178108 > 1 > 1 146 89 78 43 113 36 94 61 7 96 84 95 104 100 142 15 137 111 70 12 118 143 116 112 124 65 73 33 59 127 115 80 44 121 76 109 2 85 105 10 20 34 110 23 134 102 24 47 141 126 30 57 131 81 55 123 117 106 140 27 25 128 41 60 97 98 48 83 14 9 22 120 125 74 71 18 50 11 69 87 21 75 51 63 129 46 103 77 53 122 139 114 29 62 101 13 88 3 138 136 90 32 19 58 144 42 64 38 92 66 26 56 145 130 54 45 4 31 93 72 35 82 52 28 37 132 135 119 17 133 40 49 79 8 68 5 107 86 67 91 108 16 39 6 99 > 39 1 -0.84 10 0.27 11 0.27 12 0.41 13 0.27 14 -0.15 15 -0.15 16 0.1 17 0.16 18 0.72 19 -0.14 2 -0.81 20 0.1 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.41 26 0.14 27 0.14 28 -0.15 29 0.16 3 -0.62 4 -0.6 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.4 5 -0.6 55 0.15 56 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 > 6.2 > 9 1 2 cation 1 4 donor 1 5 donor 3 1 3 12 cation 4 4 6 7 18 cation 6 1 2 8 9 10 11 rings 6 19 20 21 22 23 24 rings 6 3 12 14 15 16 17 rings 6 6 7 18 25 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0386FC7C00000001 > 112.1174 > 45.673 > 11014199 57 17835801894231221930 11059845 2 11860363721298666681 11135609 187 18337668732474697641 11421498 54 18060704970041095264 12107183 9 17839192805308530897 12553582 1 17328299148436362304 13150687 139 18043835254528226116 13402501 40 18260269680514296386 13533116 47 18343300379729396449 1361 2 18411138060555336715 13692114 37 18125989714354505426 138480 1 17977947887309927696 13989917 61 18410859893331964291 14028597 1 17917447444701801113 14068700 686 18260542320733671981 14429380 30 18048034073847605770 14784336 7 17987794263145336569 14863182 85 18335989726953412772 14904385 45 17901669272444266491 15110567 62 18410853278284788429 152267 14 17401480451394606034 15347590 135 17988633138656450168 15483637 11 17832986418150801847 15927050 60 18268991076003979759 16993438 75 17757834807229920346 17138139 8 17699828915891531007 17492 89 18268430122803538676 17852330 134 18266155281825135797 19319366 153 18341886437466152150 19930381 70 18337392617516172690 20028762 73 18343299267269712830 20764821 26 18337391672618449894 20775438 99 17325157941894023828 21133410 38 18200612327623438851 21197605 99 18265057014445885075 21623969 137 18260552263993573905 23379529 103 16830941621890657502 23516275 137 16914849009143480422 23559900 14 18121490255022957921 3117164 225 17837507258178014225 3737641 26 18340772529108038529 3882209 13 17324605944233858891 437795 51 18334862748619408223 437795 96 18044952400690501475 463206 1 18340202011564601591 5283384 97 18412255143300268741 5309563 4 18195248815071273710 6287921 2 18199179594989459130 653340 110 17331959929346303568 86090 222 18261118482106072723 9777508 108 17621312868326292136 > 561.94 13.48 6.06 0.96 21.41 4.95 0.02 -0.81 -1.19 -8.21 0.19 0.94 0.24 -0.25 > 1205.277 > 300.9 > 2 5 10 $$$$