53972225 -OEChem-12242200393D 40 39 0 1 0 0 0 0 0999 V2000 0.7464 0.4538 -1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.8312 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -2.5667 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 1.5167 -0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 0.1943 0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 2.9320 -0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4405 0.1553 0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.8969 1.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -1.1782 -0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 0.6581 0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 1.6130 -0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7813 1.1527 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -0.2614 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.6744 -0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7009 0.6932 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 -0.7362 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -0.5188 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 -2.0990 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 0.7299 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -0.1300 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 1.6843 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 1.8646 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 1.1608 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -0.2750 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -0.9759 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -0.4209 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 0.3861 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 -1.7568 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -0.7557 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -1.3769 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -0.4979 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 3.2774 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 3.5962 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 0.2325 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 1.6984 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -3.7566 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 -1.8584 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2366 -1.3037 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4273 1.4708 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 0.4521 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 19 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 20 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 20 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 53972225 > 1 > 1 40 16 66 81 116 136 60 80 27 123 108 139 63 87 67 79 133 88 111 21 56 107 22 118 58 129 103 93 134 30 101 8 135 71 45 5 70 41 48 83 109 78 75 39 68 61 23 9 4 29 24 105 128 14 76 17 138 131 97 13 113 89 92 43 124 54 72 85 90 110 38 77 55 121 82 65 96 74 47 15 35 69 117 114 12 31 10 112 11 3 36 19 18 99 32 62 95 20 6 64 42 106 119 33 28 86 53 104 94 51 46 49 130 84 44 125 37 122 2 98 73 7 59 50 100 126 26 25 120 115 34 102 52 137 91 127 57 132 > 28 1 -0.57 10 -0.85 11 0.33 14 0.36 15 0.57 16 0.25 17 0.06 18 0.66 19 0.57 2 -0.65 20 0.55 27 0.37 3 -0.57 32 0.36 33 0.36 34 0.37 35 0.37 36 0.5 37 0.4 38 0.4 39 0.4 4 -0.57 40 0.4 5 -0.73 6 -0.99 7 -0.7 8 -0.8 9 -0.85 > 10 > 12 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 2 3 18 anion 4 7 9 10 20 cation > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 03378D0100000001 > 35.6797 > 61.013 > 10447042 23 18260536823269808927 10906281 52 18115605836110033641 12516196 113 18412543228131739289 12596602 18 17632298973698841899 12815109 37 18408885152887891857 13911882 115 18412271635489979674 14251751 18 16153718669142625723 14252887 29 18410862027175569883 14863182 85 18336557061694033470 15183329 4 8790892895034075209 15375358 24 18113621187662544179 15927050 60 17547294866457139772 17834072 8 9799694822446229912 1813 80 17458636575205529861 20645477 70 18114187471127596447 212847 35 11024106551431437610 21315763 178 18412261732044045975 21623969 137 18114755905717630955 22079108 93 18130778006310909112 22224240 67 18341323487797528402 23253445 4 18343017800423890241 23557571 272 17968380035545447748 33824 294 18408603639093289546 42630746 31 18409451383927483766 4340502 62 18342173375799609434 465052 167 17676486168491793640 474229 33 18409724097735166178 5104073 3 18266452101327394904 5486654 2 18338520836958673036 59682541 35 18336823212496262656 621550 34 18341325609484966092 > 358.23 13.68 2.38 1.04 16.34 0.62 -0.16 0.21 4.86 -1.9 -0.52 -0.58 -0.04 0.26 > 698.533 > 212.5 > 2 5 10 $$$$