60167902 -OEChem-05072407443D 50 53 0 0 0 0 0 0 0999 V2000 0.4149 -1.0243 0.8336 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -1.3708 2.3654 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -3.0434 1.5502 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 3.1479 -0.6369 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.0712 -0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 0.6887 1.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -0.2344 0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 2.7464 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 1.9713 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 2.3205 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 -1.0192 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 2.8190 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 0.5212 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 0.3203 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 2.5462 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 0.6713 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -2.0834 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 1.8211 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -0.0536 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -0.2310 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 1.9496 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -1.2435 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 4.1954 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -3.3720 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -1.8817 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.5322 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -3.5964 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.6172 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 0.4073 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 -2.3128 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -1.5814 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 2.1975 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 3.6464 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 4.1373 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 3.5577 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 0.2122 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 2.2984 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4257 -1.0526 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 2.2394 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -0.4254 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 4.9392 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 4.3694 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 4.3635 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -4.2175 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -2.7070 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.5996 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 -2.1914 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 1.4820 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -3.3928 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5163 -2.0765 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 29 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 22 2 0 0 0 0 12 21 2 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 28 1 0 0 0 0 20 29 2 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 60167902 > 0.8 > 2 66 113 76 82 102 128 29 96 83 115 87 78 89 118 90 19 21 22 61 62 103 80 56 40 12 123 81 38 130 94 85 35 9 104 95 77 27 110 64 20 97 68 119 23 91 43 36 47 84 86 126 93 99 125 73 137 65 70 17 117 54 48 136 8 55 28 71 133 122 67 105 18 101 50 25 15 59 121 135 49 134 60 3 34 5 100 75 120 14 32 26 42 7 11 127 51 58 112 39 114 6 74 24 92 129 107 52 45 10 63 37 53 79 116 72 106 1 69 108 33 16 131 88 124 132 4 109 41 98 13 44 111 46 31 57 30 > 42 1 -0.34 10 0.41 12 -0.14 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.34 21 0.16 22 -0.15 23 0.14 24 -0.15 25 1.16 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.34 30 -0.15 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 -0.62 8 0.51 9 -0.14 > 6 > 8 1 4 donor 1 7 acceptor 3 4 5 10 cation 3 5 6 14 cation 6 11 17 22 24 26 27 rings 6 5 6 10 12 14 21 rings 6 7 20 28 29 30 31 rings 6 9 13 15 16 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616DE00000002 > 100.5323 > 40.739 > 10169797 241 18187938325240147722 10316853 100 17895481439914613019 10864689 126 18187081707710582851 10928967 22 17970351416928721995 114674 6 18335135410138292706 11513181 2 17834127707152268046 117089 54 17982747276503041535 12035758 1 18196910332598378152 12156800 1 16251732171899879216 12778500 126 17703803496118218313 13150687 139 17460901715636614948 13402501 40 18187644738587244666 13533116 47 18341900718728458509 1361 2 18336828710218327531 13692114 37 17835800077412680460 13989917 61 18120384400414924651 14251740 57 18410862096459575143 14363568 33 18272649031019566460 14681488 357 18410016511608789183 14863182 85 18191306185459956772 15064986 96 17274264915924493108 17909252 39 18341902835773068362 1979834 28 18266177412625767209 20028762 73 17978788240199970503 20775438 99 18266450100174139703 20775530 9 18338794498962552655 21133410 38 17914333739352041615 21197605 99 17976259359182438371 21304303 94 17896622736994063676 23559900 14 18334859403330209253 2818148 4 17975136435423635426 3117164 225 18270690749482535825 3737641 26 18412263908769448021 3886686 26 18054521197115391841 394071 54 18409727404949499179 5776283 40 18195544786216808092 6287921 2 18341607174186647622 6823239 73 18338513023975376730 86090 222 18041285447606470939 > 596.22 12.26 4.92 1.75 21.51 0.82 -0.06 -7.64 -1.92 -5.64 -0.33 -1.38 0.14 3.01 > 1321.274 > 318.6 > 2 5 10 $$$$