40988974 -OEChem-04252412383D 54 57 0 0 0 0 0 0 0999 V2000 1.2370 -3.0620 1.0547 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 -1.1996 -2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -0.3622 0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -3.6995 1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 5.0398 0.4592 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2072 5.3901 -0.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.8877 0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -2.4453 -0.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2036 -0.9926 -0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -1.9406 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -2.3326 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -2.1299 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 0.4718 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -1.6995 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 -1.8534 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 0.0095 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -1.3595 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -3.1021 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 -0.0100 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -1.1079 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -2.7344 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -3.1285 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 2.0055 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3405 0.9880 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 1.0270 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 1.3365 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 0.9628 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 2.0251 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 -1.0866 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 2.6919 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 2.3182 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 3.1828 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9105 3.0724 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 4.6127 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -2.2429 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -3.2239 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -1.0882 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -0.6922 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -4.1070 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 -3.3986 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -1.7090 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3552 0.9789 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 1.1163 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 0.9710 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 0.3120 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3228 2.8141 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 -1.0787 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -2.0682 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9344 -0.9537 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 3.3406 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 2.6718 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8889 3.8848 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9304 2.6771 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6706 3.4849 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 34 1 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 3 0 0 0 12 15 1 0 0 0 0 13 26 2 0 0 0 0 13 27 1 0 0 0 0 14 37 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 21 40 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 23 33 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 1 5 -1 M END > 40988974 > 1 > 1 48 139 37 91 151 7 45 161 129 19 160 18 132 137 38 50 80 55 47 85 122 32 78 3 149 131 110 92 70 63 114 17 82 29 96 159 35 125 34 113 143 60 128 10 135 24 39 138 64 66 46 153 90 106 73 118 79 43 102 93 100 146 111 105 157 103 84 94 30 158 98 89 13 123 62 33 9 97 112 65 57 25 145 148 56 109 140 99 124 8 126 121 26 141 76 6 127 71 41 88 61 83 14 75 53 152 68 28 155 104 117 115 108 49 59 42 40 16 142 58 12 136 54 119 154 11 74 120 81 5 52 44 134 36 72 31 116 107 51 77 133 4 21 95 2 87 144 147 20 27 23 86 67 101 130 156 22 150 15 69 > 46 1 -0.24 10 -0.2 11 0.36 12 0.12 13 -0.02 14 -0.11 15 0.62 16 0.12 17 -0.3 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 0.77 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.18 33 0.14 34 0.98 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 50 0.15 51 0.15 6 -0.9 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 12 15 22 rings 5 7 10 17 18 21 rings 6 13 26 27 30 31 32 rings 6 16 19 23 24 25 28 rings > 34 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0271712E00000001 > 102.3056 > 55.884 > 10675989 125 18409729582329678456 11101153 10 18341608240356505717 11456790 92 18115587037317897514 11479125 193 18266186217303826977 12925494 130 18264768951152183946 13878862 14 18263342798640127110 13944108 23 18410300220501607964 14117953 113 18200036131816893756 14400156 260 18334013896701652688 14849402 71 18408886200554106371 15183329 4 18060704974763173993 15320295 44 18130500912232788087 15326921 28 17260455398579703152 16067689 134 18126585430925456721 16087824 20 18338801101087052032 16112460 7 18410858750184432688 16990350 14 18050002487846315216 19053607 189 18196361748709714336 19302320 297 18340775823622423817 20715895 44 18272651216699484002 21298829 104 18342736334459140024 22122407 14 18411707611836614195 2838139 119 18273490178816142439 3103668 31 17832993746255792886 397830 11 18187376471305415275 3986486 107 18270702934499427780 4144715 1 18261684782171473323 44555599 121 18342739594428819303 4760202 170 18120640354668894141 50080093 196 17978809921121301393 5223283 242 17770244681403553671 53794403 172 18409450323017898572 57724786 102 18409162246829064742 58902169 19 18130777924300842631 5951187 136 18342749506991994470 6371009 1 18200876175653608665 > 659.26 20.39 6.35 1.21 34.43 7.66 0.13 11.31 -0.72 -8.83 -0.57 0.73 -0.44 -2.88 > 1430.735 > 362.2 > 2 5 10 $$$$