@MOLECULE DB04724 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 6.6621 2.4216 1.6458 O.2 1 noname -0.2883 2 C1 5.8342 1.4892 1.7340 C.2 1 noname 0.0543 3 N1 4.7869 1.4053 2.7940 N.3 1 noname -0.0559 4 C2 5.7790 0.2959 0.7606 C.3 1 noname 0.0914 5 C3 4.8946 0.2034 3.7117 C.3 1 noname 0.0850 6 C4 3.4792 1.9502 2.2983 C.3 1 noname 0.0149 7 N2 4.6863 0.5288 -0.2408 N.3 1 noname -0.0582 8 C5 7.1792 -0.0508 0.2273 C.3 1 noname -0.0262 9 C6 3.7721 0.0551 4.7670 C.2 1 noname 0.0254 10 C7 6.2914 0.1444 4.4178 C.3 1 noname -0.0039 11 C8 2.6091 1.1847 1.2562 C.3 1 noname 0.0347 12 C9 3.2702 0.2722 0.1850 C.2 1 noname 0.0472 13 C10 4.9321 1.0559 -1.6052 C.3 1 noname 0.0333 14 C11 7.0797 -1.2377 -0.7330 C.3 1 noname -0.0451 15 O2 3.5780 1.0057 5.6621 O.3 1 noname -0.2608 16 N3 3.0350 -0.9852 4.7717 N.2 1 noname -0.2275 17 C12 6.6879 -1.1296 5.0307 C.2 1 noname -0.0488 18 O3 2.6246 -0.6718 -0.3198 O.2 1 noname -0.2938 19 C13 5.0292 2.5288 -1.5596 C.2 1 noname -0.0197 20 C14 8.4727 -1.5826 -1.2636 C.3 1 noname -0.0627 21 C15 6.5024 -2.4458 0.0074 C.3 1 noname -0.0627 22 C16 2.0378 -1.1169 5.7092 C.3 1 noname 0.0303 23 C17 6.4502 -1.1940 6.4239 C.2 1 noname -0.0422 24 C18 7.2220 -2.2309 4.2858 C.2 1 noname -0.0514 25 C19 6.2488 3.1910 -1.8814 C.2 1 noname 0.0009 26 C20 3.8521 3.2660 -1.2048 C.2 1 noname -0.0240 27 C21 6.6644 -2.4244 7.0650 C.2 1 noname -0.0394 28 C22 7.4801 -3.4722 4.9221 C.2 1 noname -0.0459 29 N4 6.1924 4.5653 -1.8393 N.2 1 noname -0.2459 30 C23 3.8357 4.6733 -1.1508 C.2 1 noname 0.0061 31 C24 7.1811 -3.5728 6.3175 C.2 1 noname -0.0404 32 C25 6.3273 -2.5208 8.4455 C.2 1 noname -0.0474 33 C26 5.0698 5.3078 -1.4981 C.2 1 noname 0.0270 34 C27 2.6361 5.3604 -1.2952 C.2 1 noname -0.0403 35 C28 7.3746 -4.8132 6.9847 C.2 1 noname -0.0476 36 C29 6.5182 -3.7751 9.0799 C.2 1 noname -0.0569 37 C30 5.1412 6.6959 -1.5135 C.2 1 noname -0.0163 38 C31 2.6357 6.6642 -1.7771 C.2 1 noname -0.0592 39 C32 7.0346 -4.9011 8.3699 C.2 1 noname -0.0570 40 C33 3.8903 7.4005 -1.6760 C.2 1 noname -0.0527 41 H1 5.4674 -0.6308 1.2425 H 1 noname 0.0569 42 H2 4.7565 -0.6211 3.0123 H 1 noname 0.0564 43 H3 2.8682 1.9880 3.2002 H 1 noname 0.0441 44 H4 3.7690 2.8739 1.7973 H 1 noname 0.0441 45 H5 7.5130 0.8025 -0.3632 H 1 noname 0.0290 46 H6 7.7683 -0.3870 1.0805 H 1 noname 0.0290 47 H7 7.0368 0.2978 3.6374 H 1 noname 0.0337 48 H8 6.2377 0.8310 5.2627 H 1 noname 0.0337 49 H9 2.0074 0.5018 1.8559 H 1 noname 0.0374 50 H10 2.1261 1.9717 0.6770 H 1 noname 0.0374 51 H11 5.9105 0.6876 -1.9138 H 1 noname 0.0487 52 H12 4.0488 0.8192 -2.1984 H 1 noname 0.0487 53 H13 6.4277 -0.9769 -1.5667 H 1 noname 0.0298 54 H14 3.6537 0.6348 6.5443 H 1 noname 0.2196 55 H15 9.1494 -1.7502 -0.4257 H 1 noname 0.0233 56 H16 8.4167 -2.4856 -1.8715 H 1 noname 0.0233 57 H17 8.8445 -0.7578 -1.8715 H 1 noname 0.0233 58 H18 6.5798 -2.2840 1.0825 H 1 noname 0.0233 59 H19 5.4551 -2.5733 -0.2665 H 1 noname 0.0233 60 H20 7.0612 -3.3407 -0.2665 H 1 noname 0.0233 61 H21 2.4690 -1.0600 6.7087 H 1 noname 0.0478 62 H22 1.3104 -0.3153 5.5810 H 1 noname 0.0478 63 H23 1.5436 -2.0799 5.5810 H 1 noname 0.0478 64 H24 6.1126 -0.3231 6.9857 H 1 noname 0.0632 65 H25 7.4345 -2.1230 3.2221 H 1 noname 0.0625 66 H26 7.1724 2.6756 -2.1447 H 1 noname 0.0842 67 H27 2.9310 2.7342 -0.9662 H 1 noname 0.0633 68 H28 7.8906 -4.3129 4.3627 H 1 noname 0.0629 69 H29 5.9372 -1.6653 8.9968 H 1 noname 0.0629 70 H30 1.6958 4.8769 -1.0305 H 1 noname 0.0629 71 H31 7.7733 -5.6742 6.4483 H 1 noname 0.0629 72 H32 6.2628 -3.8757 10.1347 H 1 noname 0.0622 73 H33 6.1048 7.1940 -1.4064 H 1 noname 0.0645 74 H34 1.7211 7.0778 -2.2019 H 1 noname 0.0622 75 H35 7.1719 -5.8461 8.8954 H 1 noname 0.0622 76 H36 3.8932 8.4895 -1.7225 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 1 15 9 16 2 16 10 17 1 17 11 12 1 18 12 18 2 19 13 19 1 20 14 20 1 21 14 21 1 22 16 22 1 23 17 23 2 24 17 24 1 25 19 25 1 26 19 26 2 27 23 27 1 28 24 28 2 29 25 29 2 30 26 30 1 31 27 31 1 32 27 32 2 33 28 31 1 34 29 33 1 35 30 34 2 36 30 33 1 37 31 35 2 38 32 36 1 39 33 37 2 40 34 38 1 41 35 39 1 42 36 39 2 43 37 40 1 44 38 40 2 45 4 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 8 45 1 50 8 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 11 50 1 55 13 51 1 56 13 52 1 57 14 53 1 58 15 54 1 59 20 55 1 60 20 56 1 61 20 57 1 62 21 58 1 63 21 59 1 64 21 60 1 65 22 61 1 66 22 62 1 67 22 63 1 68 23 64 1 69 24 65 1 70 25 66 1 71 26 67 1 72 28 68 1 73 32 69 1 74 34 70 1 75 35 71 1 76 36 72 1 77 37 73 1 78 38 74 1 79 39 75 1 80 40 76 1 @SUBSTRUCTURE 1 noname 1