123826 -OEChem-09232116253D 44 44 0 1 0 0 0 0 0999 V2000 1.9078 1.4394 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 -2.6374 -0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -0.9994 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 3.1805 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 0.7960 2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -3.0298 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -0.7279 -1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 -0.2805 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 -1.5300 0.7163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 1.3482 0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 2.3110 -1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.7589 -0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2626 -1.3974 0.1245 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3515 -0.4908 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8881 0.6950 0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2163 0.9363 0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2172 1.8834 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 1.3425 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 -2.6015 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 2.1066 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 1.5471 -0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7349 -3.2404 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 0.1080 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -0.7841 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -1.6313 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -0.5004 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 0.7418 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 0.9663 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -1.3127 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 1.5790 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 1.9428 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 1.8565 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -3.0181 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -0.9947 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 3.1592 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 2.0592 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 3.4395 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 1.5956 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -3.8967 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -3.8279 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -2.4749 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 3.2904 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.9840 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -1.6542 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 21 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 123826 > 1 > 1 52 63 105 66 20 59 121 114 40 5 65 14 29 110 115 2 108 90 16 36 41 77 69 70 102 78 9 122 37 62 116 17 24 106 95 42 81 92 120 35 21 97 99 84 72 43 7 34 51 112 111 18 91 100 73 10 31 60 22 113 46 47 86 85 44 88 15 101 45 76 87 75 83 118 67 98 13 119 89 53 12 96 3 68 104 58 28 8 107 48 103 23 27 61 82 94 79 55 26 19 33 109 50 74 56 93 6 71 25 32 117 38 30 39 4 57 64 49 11 54 80 > 31 1 -0.56 10 -0.73 11 -0.99 12 0.3 13 0.28 14 0.28 15 0.58 16 0.28 17 0.28 18 0.57 19 0.57 2 -0.68 20 0.06 21 0.33 22 0.06 23 0.66 29 0.37 3 -0.68 32 0.37 33 0.4 34 0.4 37 0.4 4 -0.68 42 0.36 43 0.36 44 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.73 > 9.2 > 17 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 7 8 23 anion 6 1 12 13 14 15 16 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 0001E3B200000001 > 40.8707 > 86.353 > 10688039 33 17827086400570897035 11370993 70 18336259068219977773 11725454 13 17531239517888221024 12788726 201 17417546760328680593 13583140 156 17385446544262642536 14251751 93 18340759369597366751 14363568 33 16749887321070223409 14787075 74 18341326786480435911 17349148 13 18341885265225027258 17492 54 18265600160768769647 18186145 218 18340772520317825772 20775438 99 16475664641611275783 21634736 98 18127973014192729182 21641784 216 17682975640136305684 22907989 373 18121523472152118237 23419403 2 16769576168066752489 23558518 356 17986126105793614483 23559900 14 18343578517653492834 238 59 18267024951122118379 3060560 45 18191581943797603764 352729 6 18342750598003234474 4280585 95 17047391497724185239 469060 322 17684387421761773515 58051976 378 18269832017235190252 9709674 26 18342183254224617758 9981440 41 18338786944479284074 > 411.43 8.13 3.7 1.17 1.81 1.64 -0.25 -4.66 2.2 0 0.02 -1 -0.02 0.43 > 827.999 > 237.5 > 2 5 10 $$$$