@MOLECULE 174538 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.2593 5.9878 -0.6725 O.2 1 noname -0.2862 2 C1 5.5639 5.9130 0.3635 C.2 1 noname 0.0553 3 N1 5.0046 4.7463 0.7122 N.3 1 noname -0.0608 4 C2 5.3611 7.0967 1.1936 C.3 1 noname 0.1200 5 C3 5.6326 3.5321 0.3663 C.3 1 noname 0.0306 6 C4 3.7881 4.7328 1.4249 C.3 1 noname -0.0053 7 O2 6.6169 7.5708 1.6569 O.3 1 noname -0.3753 8 C5 4.8319 2.4135 0.8555 C.2 1 noname -0.0396 9 C6 6.4196 8.7221 2.4643 C.3 1 noname 0.0362 10 C7 3.8120 1.8324 0.0468 C.2 1 noname -0.0250 11 C8 5.0480 1.8686 2.1604 C.2 1 noname -0.0426 12 C9 3.0249 0.7253 0.5390 C.2 1 noname -0.0272 13 C10 4.2998 0.7698 2.6873 C.2 1 noname -0.0505 14 C11 1.9864 0.2137 -0.2976 C.2 1 noname 0.0303 15 C12 3.2892 0.1981 1.8625 C.2 1 noname -0.0331 16 N2 2.0899 0.3114 -1.6725 N.2 1 noname -0.2030 17 C13 0.7920 -0.3528 0.2597 C.2 1 noname -0.0090 18 C14 1.1249 -0.0866 -2.5434 C.2 1 noname 0.0515 19 C15 -0.2163 -0.8000 -0.5907 C.2 1 noname -0.0133 20 N3 1.2388 0.0986 -3.8954 N.2 1 noname -0.2299 21 C16 -0.0466 -0.6730 -1.9942 C.2 1 noname -0.0105 22 C17 0.2564 -0.2918 -4.7687 C.2 1 noname 0.0954 23 C18 -1.0202 -1.0707 -2.9238 C.2 1 noname 0.0567 24 N4 -0.8313 -0.8755 -4.2363 N.2 1 noname -0.2366 25 N5 0.2147 -0.1340 -6.1295 N.3 1 noname -0.0528 26 N6 -2.2129 -1.5313 -2.6161 N.3 1 noname -0.0852 27 C19 0.5879 1.1429 -6.7122 C.3 1 noname 0.0380 28 C20 -0.3786 -1.1880 -6.9536 C.3 1 noname 0.0299 29 C21 -2.4257 -2.9363 -2.4452 C.3 1 noname 0.0365 30 C22 -3.2524 -0.5594 -2.6869 C.3 1 noname 0.0284 31 C23 -0.4436 1.6290 -7.7829 C.3 1 noname 0.0625 32 C24 1.9672 1.0940 -7.3897 C.3 1 noname -0.0468 33 C25 -1.5830 -0.6278 -7.7678 C.3 1 noname 0.0600 34 C26 -3.8511 -3.3734 -2.9421 C.3 1 noname 0.0625 35 C27 -2.2669 -3.3001 -0.9676 C.3 1 noname -0.0469 36 C28 -4.2252 -1.0186 -3.8252 C.3 1 noname 0.0599 37 O3 -1.6635 0.8293 -7.8638 O.3 1 noname -0.3783 38 O4 -4.5031 -2.4639 -3.8961 O.3 1 noname -0.3783 39 H1 4.9579 7.8781 0.5495 H 1 noname 0.0664 40 H2 4.8083 6.7805 2.0782 H 1 noname 0.0664 41 H3 5.6253 3.4860 -0.7227 H 1 noname 0.0486 42 H4 6.5793 3.5154 0.9062 H 1 noname 0.0486 43 H5 3.9941 4.7350 2.4953 H 1 noname 0.0399 44 H6 3.2050 5.6163 1.1653 H 1 noname 0.0399 45 H7 3.2248 3.8365 1.1653 H 1 noname 0.0399 46 H8 6.4678 8.4408 3.5163 H 1 noname 0.0529 47 H9 7.1970 9.4550 2.2482 H 1 noname 0.0529 48 H10 5.4426 9.1544 2.2482 H 1 noname 0.0529 49 H11 3.6336 2.2354 -0.9501 H 1 noname 0.0633 50 H12 5.8225 2.3134 2.7852 H 1 noname 0.0626 51 H13 4.4939 0.3802 3.6866 H 1 noname 0.0622 52 H14 2.7158 -0.6460 2.2457 H 1 noname 0.0629 53 H15 0.6496 -0.4440 1.3365 H 1 noname 0.0645 54 H16 -1.1190 -1.2400 -0.1670 H 1 noname 0.0632 55 H17 0.6072 1.7799 -5.8280 H 1 noname 0.0493 56 H18 0.3974 -1.4726 -7.6642 H 1 noname 0.0459 57 H19 -0.7686 -1.9227 -6.2492 H 1 noname 0.0459 58 H20 -1.6388 -3.3873 -3.0498 H 1 noname 0.0492 59 H21 -3.7759 -0.6152 -1.7326 H 1 noname 0.0459 60 H22 -2.7694 0.3696 -2.9901 H 1 noname 0.0459 61 H23 -0.7880 2.6141 -7.4682 H 1 noname 0.0582 62 H24 0.0267 1.5019 -8.7580 H 1 noname 0.0582 63 H25 2.7456 1.0664 -6.6272 H 1 noname 0.0247 64 H26 2.0353 0.2010 -8.0110 H 1 noname 0.0247 65 H27 2.0984 1.9799 -8.0110 H 1 noname 0.0247 66 H28 -1.4429 -0.9550 -8.7981 H 1 noname 0.0580 67 H29 -2.4852 -0.9089 -7.2246 H 1 noname 0.0580 68 H30 -3.7173 -4.2967 -3.5056 H 1 noname 0.0582 69 H31 -4.5058 -3.3567 -2.0707 H 1 noname 0.0582 70 H32 -2.2553 -4.3847 -0.8597 H 1 noname 0.0247 71 H33 -1.3313 -2.8875 -0.5903 H 1 noname 0.0247 72 H34 -3.1010 -2.8875 -0.4001 H 1 noname 0.0247 73 H35 -5.1948 -0.5723 -3.6040 H 1 noname 0.0580 74 H36 -3.7260 -0.7975 -4.7686 H 1 noname 0.0580 @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 5 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 10 12 1 12 11 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 6 45 1 50 9 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 11 50 1 55 13 51 1 56 15 52 1 57 17 53 1 58 19 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 @SUBSTRUCTURE 1 noname 1