@MOLECULE DB03632 89 90 1 SMALL USER_CHARGES @ATOM 1 O1 0.0000 0.0000 0.0000 O.2 1 noname -0.2862 2 C1 1.3202 -0.7631 0.0000 C.2 1 noname 0.0567 3 N1 1.3081 -2.2893 0.0000 N.3 1 noname -0.0562 4 C2 2.6405 0.0121 0.0000 C.3 1 noname 0.1261 5 C3 -0.0363 -3.0402 0.0000 C.3 1 noname 0.0848 6 C4 2.6284 -3.0402 0.0000 C.3 1 noname -0.0048 7 N2 2.6284 1.5624 0.0000 N.2 1 noname -0.2137 8 C5 3.9608 -0.7509 0.0000 C.3 1 noname -0.0208 9 C6 -1.3808 -2.2650 0.0000 C.2 1 noname 0.0310 10 C7 -0.0484 -4.5664 0.0000 C.3 1 noname -0.0040 11 C8 1.2839 2.3377 0.0000 C.2 1 noname 0.0339 12 C9 5.2811 0.0242 0.0000 C.3 1 noname -0.0377 13 O2 -2.7253 -3.0160 0.0000 O.3 1 noname -0.2600 14 N3 -1.3929 -0.7146 0.0000 N.2 1 noname -0.2149 15 C10 -1.3929 -5.3174 0.0000 C.2 1 noname -0.0541 16 O3 -0.0605 1.5867 0.0000 O.3 1 noname -0.2583 17 C11 1.2718 3.8881 0.0000 C.3 1 noname 0.1134 18 C12 6.6013 -0.7388 0.0000 C.3 1 noname 0.0024 19 C13 -2.7374 0.0605 0.0000 C.3 1 noname 0.1453 20 C14 -1.4050 -6.8436 0.0000 C.2 1 noname -0.0567 21 C15 -2.7374 -4.5422 0.0000 C.2 1 noname -0.0567 22 N4 -0.1574 4.8087 0.0000 N.2 1 noname -0.2228 23 C16 2.6041 4.6391 0.0000 C.3 1 noname -0.0347 24 N5 7.9216 0.0363 0.0000 N.3 1 noname -0.1186 25 C17 -4.0819 -0.7025 0.0000 C.2 1 noname 0.1480 26 C18 -2.7495 1.6110 0.0000 C.3 1 noname 0.0437 27 C19 -2.7495 -7.6067 0.0000 C.2 1 noname -0.0604 28 C20 -4.0819 -5.2931 0.0000 C.2 1 noname -0.0604 29 C21 -0.6419 6.2864 0.0000 C.2 1 noname 0.0220 30 C22 9.2419 -0.7267 0.0000 C.2 1 noname -0.1026 31 O4 -4.0940 -2.2287 0.0000 O.2 1 noname -0.2466 32 O5 -5.4264 0.0726 0.0000 O.3 1 noname -0.2117 33 C23 -4.0940 2.3861 0.0000 C.2 1 noname 0.0228 34 C24 -4.0940 -6.8314 0.0000 C.2 1 noname -0.0616 35 O6 0.2544 7.5461 0.0000 O.3 1 noname -0.2644 36 C25 -2.1923 6.2985 0.0000 C.3 1 noname 0.0437 37 N6 9.2297 -2.2529 0.0000 N.2 1 noname -0.2663 38 N7 10.5621 0.0484 0.0000 N.3 1 noname 0.0244 39 O7 -5.4385 1.6352 0.0000 O.3 1 noname -0.2643 40 N8 -4.1061 3.9365 0.0000 N.2 1 noname -0.2208 41 C26 -2.6768 4.8450 0.0000 C.3 1 noname 0.1453 42 C27 11.8825 -0.7146 0.0000 C.2 1 noname -0.0256 43 C28 -3.9002 5.8018 0.0000 C.2 1 noname 0.1480 44 O8 13.2027 0.0605 0.0000 O.3 1 noname -0.2528 45 N9 11.8703 -2.2407 0.0000 N.2 1 noname -0.2212 46 O9 -5.3416 5.2326 0.0000 O.2 1 noname -0.2466 47 O10 -3.7065 7.3402 0.0000 O.3 1 noname -0.2117 48 C29 13.1905 -2.9918 0.0000 C.3 1 noname 0.0316 49 H1 4.0248 0.6868 0.0000 H 1 noname 0.0649 50 H2 -1.3169 -3.8956 0.0000 H 1 noname 0.0564 51 H3 1.8671 -4.3788 0.0000 H 1 noname 0.0399 52 H4 3.9671 -3.8015 0.0000 H 1 noname 0.0399 53 H5 3.3898 -1.7016 0.0000 H 1 noname 0.0399 54 H6 3.6973 -2.2682 0.0000 H 1 noname 0.0294 55 H7 4.6897 -2.1075 0.0000 H 1 noname 0.0294 56 H8 1.3932 -5.1080 0.0000 H 1 noname 0.0337 57 H9 0.7522 -5.8819 0.0000 H 1 noname 0.0337 58 H10 4.5522 1.3808 0.0000 H 1 noname 0.0280 59 H11 6.0006 1.3858 0.0000 H 1 noname 0.0280 60 H12 -4.2590 -3.1553 0.0000 H 1 noname 0.2196 61 H13 -1.3831 2.3754 0.0000 H 1 noname 0.2196 62 H14 1.4152 5.4214 0.0000 H 1 noname 0.0638 63 H15 5.8817 -2.1003 0.0000 H 1 noname 0.0432 64 H16 7.3301 -2.0954 0.0000 H 1 noname 0.0432 65 H17 -4.2555 0.3197 0.0000 H 1 noname 0.0666 66 H18 -0.0773 -7.6238 0.0000 H 1 noname 0.0625 67 H19 -3.9771 -3.6285 0.0000 H 1 noname 0.0625 68 H20 3.3604 3.2976 0.0000 H 1 noname 0.0257 69 H21 3.9456 5.3954 0.0000 H 1 noname 0.0257 70 H22 1.8479 5.9806 0.0000 H 1 noname 0.0257 71 H23 7.9164 1.5763 0.0000 H 1 noname 0.1306 72 H24 -4.1302 0.9289 0.0000 H 1 noname 0.0381 73 H25 -4.2887 1.6595 0.0000 H 1 noname 0.0381 74 H26 -2.7547 -9.1467 0.0000 H 1 noname 0.0622 75 H27 -5.4070 -4.5084 0.0000 H 1 noname 0.0622 76 H28 -6.7596 -0.6982 0.0000 H 1 noname 0.2213 77 H29 -5.4305 -7.5966 0.0000 H 1 noname 0.0622 78 H30 -0.3859 8.9467 0.0000 H 1 noname 0.2195 79 H31 -2.3575 7.8296 0.0000 H 1 noname 0.0381 80 H32 -2.9380 7.6460 0.0000 H 1 noname 0.0381 81 H33 10.5572 -3.0335 0.0000 H 1 noname 0.1898 82 H34 10.5568 1.5884 0.0000 H 1 noname 0.1403 83 H35 -6.7611 2.4241 0.0000 H 1 noname 0.2195 84 H36 -4.1677 5.2310 0.0000 H 1 noname 0.0666 85 H37 13.1915 1.6004 0.0000 H 1 noname 0.2209 86 H38 -4.9334 8.2708 0.0000 H 1 noname 0.2213 87 H39 12.4291 -4.3304 0.0000 H 1 noname 0.0479 88 H40 14.5291 -3.7533 0.0000 H 1 noname 0.0479 89 H41 13.9520 -1.6532 0.0000 H 1 noname 0.0479 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 9 14 2 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 1 18 14 19 1 19 15 20 2 20 15 21 1 21 17 22 1 22 17 23 1 23 18 24 1 24 19 25 1 25 19 26 1 26 20 27 1 27 21 28 2 28 22 29 2 29 24 30 1 30 25 31 2 31 25 32 1 32 33 26 1 33 27 34 2 34 28 34 1 35 29 35 1 36 29 36 1 37 30 37 2 38 30 38 1 39 33 39 1 40 33 40 2 41 36 41 1 42 38 42 1 43 40 41 1 44 41 43 1 45 42 44 1 46 42 45 2 47 43 46 2 48 43 47 1 49 45 48 1 50 4 49 1 51 5 50 1 52 6 51 1 53 6 52 1 54 6 53 1 55 8 54 1 56 8 55 1 57 10 56 1 58 10 57 1 59 12 58 1 60 12 59 1 61 13 60 1 62 16 61 1 63 17 62 1 64 18 63 1 65 18 64 1 66 19 65 1 67 20 66 1 68 21 67 1 69 23 68 1 70 23 69 1 71 23 70 1 72 24 71 1 73 26 72 1 74 26 73 1 75 27 74 1 76 28 75 1 77 32 76 1 78 34 77 1 79 35 78 1 80 36 79 1 81 36 80 1 82 37 81 1 83 38 82 1 84 39 83 1 85 41 84 1 86 44 85 1 87 47 86 1 88 48 87 1 89 48 88 1 90 48 89 1 @SUBSTRUCTURE 1 noname 1