24893807 -OEChem-05092420493D 66 71 0 1 0 0 0 0 0999 V2000 -1.7801 -0.1332 2.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.2538 -3.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -3.1062 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 0.9907 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 -2.1008 1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.6519 -0.4052 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7435 -0.6510 -0.6446 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6190 -1.4651 -0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6740 -1.0160 0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4602 0.8219 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0282 0.6212 1.2074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4855 -1.3823 0.6571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4602 0.0314 1.2769 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9588 -0.4155 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -0.3210 0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4512 -0.8973 -2.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6320 -1.1157 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -0.8614 -1.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8986 -1.7332 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5492 0.9760 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 1.2240 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -0.8102 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 0.6240 -0.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9084 -0.4677 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.6987 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 3.0744 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 1.1126 3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 3.9196 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 2.3814 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -2.5236 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.1025 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 1.2444 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.5651 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -2.1429 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 0.0746 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.2046 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.9767 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -0.2579 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -1.9742 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 -1.1670 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 -1.5172 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 2.0095 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 1.0006 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 1.5941 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 1.6782 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -1.8996 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 -0.3800 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 1.2218 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 0.6024 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -0.9562 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -0.3881 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -0.2406 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 3.3661 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 3.3148 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -0.5319 -3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 -3.6273 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.0129 4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 1.9917 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 1.3057 3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 3.8550 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 3.6377 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 4.9735 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 -2.3285 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 2.6041 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 2.6698 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 2.9716 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 55 1 0 0 0 0 3 19 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 63 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 M END > 24893807 > 0.8 > 1 2 > 19 1 -0.56 10 0.27 13 0.28 16 0.28 19 0.28 2 -0.68 21 0.27 23 0.28 25 0.28 26 0.27 27 0.28 29 0.28 3 -0.68 4 -0.56 5 -0.68 55 0.4 56 0.4 6 -0.81 63 0.4 > 6 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 6 7 9 15 16 22 24 rings 8 6 7 9 10 11 14 15 21 rings 8 7 8 9 10 11 12 13 14 rings 8 8 12 13 17 18 19 20 23 rings > 29 > 8 > 4 > 0 > 0 > 0 > 1 > 1 > 017BD96F00000001 > 153.8972 > 67.504 > 10165383 225 15213870268509478329 10863032 1 18263351659036143911 10906281 52 17060617806851752681 10948715 1 18334850649928429277 11578080 2 17314250992921128108 12011746 2 16271913927150491186 12156800 1 16536213101426068715 12788726 201 17608076582294079264 13009979 54 18060142076349262770 13134695 92 18114175303290223964 13224815 77 16916796205259818086 133893 2 18193013718654609816 13583140 156 18041857180493407073 14223421 5 18048042053505808343 14787075 74 7997101609132227323 15163728 17 17462302531598717484 15219462 58 17678476348392670811 15238133 3 18042686104807732044 15295992 7 17821733823210702777 16945 1 18269856232244818394 17349148 13 17846219925511922515 17980427 23 17846495920348169592 18981168 100 18056509285414447501 19930381 70 17253425116614631325 20600515 1 18270105834543629560 20691752 17 17911817772609233427 20715895 44 18129090131445637953 21033648 29 16588286273298105413 22907989 373 17560256819862796457 23419403 2 16038884875404577043 23559900 14 17988648471799868014 2748010 2 16844750636993292230 3286 77 17968646237381251966 3380486 77 18267582403543787666 3797600 57 17552365788029074654 394222 165 17836355318020982016 484985 159 17467884413131310306 9981440 41 17538836288659598248 > 562.48 7 2.85 2.49 1.44 2.09 -0.71 0.39 0.56 -0.2 0.74 -0.1 0.04 -0.52 > 1238.55 > 299.2 > 2 5 10 $$$$