@MOLECULE DB03104 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 2.9789 5.2506 2.7416 O.2 1 noname -0.2864 2 C1 2.6739 5.6780 1.6127 C.2 1 noname 0.0557 3 N1 3.1616 5.0044 0.5195 N.3 1 noname -0.0590 4 C2 1.8383 6.9096 1.4729 C.3 1 noname 0.1263 5 C3 2.2739 4.1480 -0.2159 C.3 1 noname 0.0062 6 C4 4.4932 5.3370 0.0882 C.3 1 noname 0.0309 7 N2 2.5958 7.7794 0.7135 N.2 1 noname -0.2062 8 C5 0.4967 6.5946 0.7505 C.3 1 noname -0.0219 9 C6 1.3688 4.8994 -1.2187 C.3 1 noname -0.0398 10 C7 5.2170 4.4489 -0.8312 C.2 1 noname -0.0470 11 C8 3.1743 8.9330 0.7970 C.2 1 noname 0.0388 12 C9 0.5456 6.1333 -0.7423 C.3 1 noname -0.0495 13 C10 5.8888 3.3322 -0.2561 C.2 1 noname -0.0485 14 C11 5.2165 4.7541 -2.2286 C.2 1 noname -0.0485 15 O2 3.0711 9.6699 1.9007 O.3 1 noname -0.2524 16 C12 3.9173 9.3473 -0.3002 C.2 1 noname 0.0594 17 C13 6.5865 2.4729 -1.1401 C.2 1 noname -0.0450 18 C14 5.9250 3.8689 -3.0889 C.2 1 noname -0.0450 19 N3 3.9543 8.4429 -1.2737 N.2 1 noname -0.1880 20 C15 4.4936 10.5905 -0.2529 C.2 1 noname 0.0158 21 C16 6.6249 2.7089 -2.5686 C.2 1 noname -0.0401 22 C17 4.4461 8.3291 -2.4342 C.2 1 noname 0.0338 23 C18 5.2806 11.4074 -1.0848 C.2 1 noname -0.0291 24 C19 7.3581 1.7786 -3.4460 C.2 1 noname -0.0409 25 O3 5.1492 9.3184 -2.9531 O.3 1 noname -0.2634 26 C20 4.2402 7.1285 -3.1834 C.3 1 noname 0.0002 27 C21 5.7014 12.7187 -0.6581 C.2 1 noname -0.0039 28 C22 5.6651 10.9395 -2.3595 C.2 1 noname -0.0249 29 C23 7.4097 1.9702 -4.8847 C.2 1 noname -0.0477 30 C24 8.0627 0.6198 -2.9155 C.2 1 noname -0.0477 31 C25 6.5040 13.5059 -1.5548 C.2 1 noname -0.0090 32 C26 6.4488 11.6846 -3.2584 C.2 1 noname -0.0371 33 C27 8.1182 1.0810 -5.7480 C.2 1 noname -0.0576 34 C28 8.7805 -0.2899 -3.7451 C.2 1 noname -0.0576 35 C29 6.8616 12.9722 -2.8409 C.2 1 noname -0.0066 36 C30 6.9358 14.8676 -1.0994 C.2 1 noname 0.0903 37 C31 8.7900 -0.0292 -5.1491 C.2 1 noname -0.0607 38 C32 7.6705 13.6225 -3.8956 C.3 1 noname 0.0593 39 O4 7.6176 15.5674 -1.8301 O.2 1 noname -0.3031 40 C33 9.0797 13.2945 -3.6998 C.2 1 noname 0.1371 41 O5 9.9126 14.2064 -3.5069 O.2 1 noname -0.2544 42 O6 9.4830 12.0065 -3.7270 O.3 1 noname -0.2177 43 H1 1.6583 7.3937 2.4328 H 1 noname 0.0649 44 H2 2.9360 3.5060 -0.7970 H 1 noname 0.0435 45 H3 1.6236 3.7147 0.5440 H 1 noname 0.0435 46 H4 4.3656 6.2679 -0.4642 H 1 noname 0.0486 47 H5 5.0781 5.3247 1.0078 H 1 noname 0.0486 48 H6 0.0824 5.7451 1.2935 H 1 noname 0.0293 49 H7 -0.0384 7.5441 0.7336 H 1 noname 0.0293 50 H8 2.0603 5.2979 -1.9611 H 1 noname 0.0280 51 H9 0.6199 4.1633 -1.5112 H 1 noname 0.0280 52 H10 -0.4853 5.8591 -0.9660 H 1 noname 0.0268 53 H11 1.0114 6.9714 -1.2607 H 1 noname 0.0268 54 H12 5.8697 3.1427 0.8171 H 1 noname 0.0626 55 H13 4.6963 5.6272 -2.6226 H 1 noname 0.0626 56 H14 2.9996 9.0932 2.6649 H 1 noname 0.2199 57 H15 7.1036 1.6138 -0.7128 H 1 noname 0.0629 58 H16 5.9317 4.0819 -4.1579 H 1 noname 0.0629 59 H17 4.2637 11.0553 0.7059 H 1 noname 0.0653 60 H18 5.5257 9.8483 -2.2466 H 1 noname 0.2195 61 H19 4.0969 6.2929 -2.4984 H 1 noname 0.0317 62 H20 3.3562 7.2393 -3.8114 H 1 noname 0.0317 63 H21 5.1106 6.9384 -3.8114 H 1 noname 0.0317 64 H22 5.4190 13.1063 0.3208 H 1 noname 0.0636 65 H23 5.3383 9.9462 -2.6672 H 1 noname 0.0629 66 H24 6.8944 2.8180 -5.3361 H 1 noname 0.0629 67 H25 8.0524 0.4233 -1.8434 H 1 noname 0.0629 68 H26 6.7236 11.2827 -4.2337 H 1 noname 0.0626 69 H27 8.1453 1.2439 -6.8254 H 1 noname 0.0622 70 H28 9.3009 -1.1496 -3.3231 H 1 noname 0.0622 71 H29 6.7385 15.3900 -0.1633 H 1 noname 0.1098 72 H30 9.3382 -0.7130 -5.7971 H 1 noname 0.0622 73 H31 7.3765 13.1744 -4.8447 H 1 noname 0.0422 74 H32 7.5790 14.6987 -3.7495 H 1 noname 0.0422 75 H33 9.5841 11.6838 -2.8285 H 1 noname 0.2213 @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 6 10 1 10 7 11 2 11 8 12 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 13 17 1 18 14 18 2 19 16 19 1 20 16 20 2 21 17 21 2 22 18 21 1 23 19 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 27 31 1 33 28 32 2 34 29 33 1 35 30 34 2 36 31 35 2 37 31 36 1 38 32 35 1 39 33 37 2 40 34 37 1 41 35 38 1 42 36 39 2 43 38 40 1 44 40 41 2 45 40 42 1 46 4 43 1 47 5 44 1 48 5 45 1 49 6 46 1 50 6 47 1 51 8 48 1 52 8 49 1 53 9 50 1 54 9 51 1 55 12 52 1 56 12 53 1 57 13 54 1 58 14 55 1 59 15 56 1 60 17 57 1 61 18 58 1 62 20 59 1 63 25 60 1 64 26 61 1 65 26 62 1 66 26 63 1 67 27 64 1 68 28 65 1 69 29 66 1 70 30 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 36 71 1 75 37 72 1 76 38 73 1 77 38 74 1 78 42 75 1 @SUBSTRUCTURE 1 noname 1