8629 -OEChem-05042411223D 60 62 0 1 0 0 0 0 0999 V2000 -1.7751 2.3103 -1.8367 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7677 3.4182 0.6960 P 0 0 2 0 0 0 0 0 0 0 0 0 3.1165 0.5022 1.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -0.1488 0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5052 2.6812 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 0.8665 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 1.1104 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 3.2222 1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -3.0936 -1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1663 -1.9687 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2696 -1.1710 -2.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 2.7422 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.5159 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -2.2227 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 1.5868 -3.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 4.9990 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 3.4434 -2.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 2.8931 1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -5.0122 -0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -1.3646 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -3.6101 -0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 2.2326 0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0921 0.9012 -0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6811 1.8622 1.4258 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5407 -0.0631 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6887 -1.7633 -0.8694 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7985 -1.7613 0.6566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2928 -1.3250 -1.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2950 -0.4374 1.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8690 -0.0234 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1670 1.9064 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -0.4717 2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -2.3798 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -1.6255 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 -2.8032 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 -3.9168 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 3.0172 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 0.6917 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 2.4964 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -0.1542 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 -1.1331 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -2.6098 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -2.1193 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 0.3866 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 0.1240 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 1.6260 2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 1.2060 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 0.4680 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -0.6460 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 3.5196 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 1.5819 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.8270 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 -3.6747 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -1.2093 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.8817 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -4.3543 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -2.9695 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -1.5159 4.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 2.1426 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 5.3965 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 27 1 0 0 0 0 10 54 1 0 0 0 0 11 28 1 0 0 0 0 11 55 1 0 0 0 0 13 32 1 0 0 0 0 13 58 1 0 0 0 0 14 33 2 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 19 36 2 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 36 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 34 35 2 0 0 0 0 34 52 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 M END > 8629 > 1.4 > 1 107 106 88 50 65 128 74 2 39 46 66 82 90 36 121 86 81 52 55 122 28 23 10 78 103 57 24 85 71 83 40 3 99 59 60 33 95 70 109 94 48 111 108 87 15 11 22 127 75 125 26 21 96 110 124 67 105 5 6 12 123 43 79 17 30 29 80 84 54 114 102 63 18 98 64 118 97 35 116 47 58 31 112 89 61 77 68 72 8 119 20 120 42 49 113 32 92 51 34 19 126 25 9 104 27 38 14 53 100 73 117 76 56 62 16 45 91 69 37 7 13 93 101 115 44 4 41 > 47 1 1.51 10 -0.68 11 -0.68 12 -0.54 13 -0.68 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 -0.7 19 -0.57 2 1.51 20 -0.47 21 -0.49 22 0.28 23 0.28 24 0.28 25 0.58 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.69 34 -0.04 35 -0.14 36 0.62 4 -0.56 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.4 56 0.37 57 0.15 58 0.4 59 0.5 6 -0.68 60 0.5 7 -0.55 8 -0.55 9 -0.68 > 11.2 > 24 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 1 9 donor 5 3 22 23 24 25 rings 6 20 21 33 34 35 36 rings 6 4 26 27 28 29 30 rings > 36 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 000021B500000001 > 51.8159 > 121.879 > 11578080 2 17344323606560577048 12156800 1 17115565732682284951 12596599 1 17704079537518252298 1361 2 18049997002803416731 14279260 333 17398121456890304714 17809404 112 18055323917437812946 19930381 70 18340762762326261331 20764821 26 18411410687946779970 20775438 99 17548360009703035039 20775530 9 18408321064504535802 238 59 18120344770080842430 25265897 201 17335292140772768643 2818148 4 18200607916333257562 35225 105 17617125524008746635 3737641 26 18341622541848670812 469060 322 18267011950361770625 6287921 2 18410581703429930110 66674814 147 17188372485054924071 70251023 43 18340481175638663811 > 638.82 8.35 6.1 2.45 1.07 0.16 -0.1 -4.12 -0.13 1.36 -0.45 -2.4 0.73 1.33 > 1303.913 > 370.1 > 2 5 10 $$$$