@MOLECULE DB03767 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3789 -6.6120 0.2489 O.2 1 noname -0.2912 2 C1 -6.3610 -5.9269 0.6076 C.2 1 noname -0.0322 3 N1 -7.0673 -6.2436 1.9072 N.3 1 noname -0.0593 4 N2 -6.8324 -4.8010 -0.2457 N.3 1 noname -0.0634 5 C2 -7.4686 -7.6821 2.1265 C.3 1 noname 0.0307 6 C3 -8.0626 -5.2327 2.3985 C.3 1 noname 0.0307 7 C4 -5.9370 -4.4434 -1.3719 C.3 1 noname 0.0893 8 C5 -8.0166 -7.9192 3.5779 C.3 1 noname 0.0600 9 C6 -8.5991 -5.5639 3.8305 C.3 1 noname 0.0600 10 C7 -5.2355 -3.1032 -1.0940 C.2 1 noname 0.0512 11 C8 -6.7507 -4.2303 -2.6627 C.3 1 noname -0.0264 12 O2 -9.0200 -6.9474 3.9842 O.3 1 noname -0.3786 13 O3 -5.6438 -2.2659 -0.2605 O.2 1 noname -0.2895 14 N3 -4.0313 -2.9154 -1.9171 N.3 1 noname -0.0616 15 C9 -7.4986 -5.5184 -3.0127 C.3 1 noname -0.0451 16 C10 -3.4646 -1.6111 -1.5782 C.3 1 noname 0.1251 17 C11 -8.3066 -5.3067 -4.2945 C.3 1 noname -0.0627 18 C12 -6.4920 -6.6508 -3.2254 C.3 1 noname -0.0627 19 C13 -3.3191 -0.7767 -2.8628 C.1 1 noname 0.0757 20 C14 -2.1015 -1.8822 -0.9272 C.3 1 noname 0.0763 21 N4 -3.2106 -0.1542 -3.8213 N.1 1 noname -0.1880 22 O4 -1.5484 -0.7183 -0.3470 O.3 1 noname -0.3739 23 C15 -0.2463 -1.1272 0.0490 C.3 1 noname 0.0719 24 C16 0.5237 0.0759 0.3180 C.2 1 noname -0.0437 25 C17 1.4120 0.5548 -0.7052 C.2 1 noname -0.0498 26 C18 0.3385 0.7857 1.5584 C.2 1 noname -0.0498 27 C19 2.1147 1.7743 -0.4965 C.2 1 noname -0.0586 28 C20 1.0426 2.0034 1.7674 C.2 1 noname -0.0586 29 C21 1.9178 2.4841 0.7356 C.2 1 noname -0.0611 30 H1 -7.6997 -4.3133 -0.0726 H 1 noname 0.1332 31 H2 -8.2959 -7.8628 1.4402 H 1 noname 0.0460 32 H3 -6.5486 -8.2595 2.0351 H 1 noname 0.0460 33 H4 -7.5086 -4.2972 2.4769 H 1 noname 0.0460 34 H5 -8.9105 -5.3085 1.7178 H 1 noname 0.0460 35 H6 -5.2366 -5.2748 -1.4507 H 1 noname 0.0567 36 H7 -8.5464 -8.8718 3.5734 H 1 noname 0.0580 37 H8 -7.1881 -7.7597 4.2679 H 1 noname 0.0580 38 H9 -7.7644 -5.4536 4.5228 H 1 noname 0.0580 39 H10 -9.5097 -4.9831 3.9777 H 1 noname 0.0580 40 H11 -7.5088 -3.4797 -2.4390 H 1 noname 0.0290 41 H12 -6.0331 -4.0579 -3.4648 H 1 noname 0.0290 42 H13 -3.6599 -3.5662 -2.5943 H 1 noname 0.1325 43 H14 -8.1728 -5.7801 -2.1972 H 1 noname 0.0298 44 H15 -4.1296 -1.0876 -0.8913 H 1 noname 0.0656 45 H16 -8.5743 -6.2743 -4.7192 H 1 noname 0.0233 46 H17 -9.2135 -4.7476 -4.0642 H 1 noname 0.0233 47 H18 -7.7078 -4.7476 -5.0134 H 1 noname 0.0233 48 H19 -6.1580 -7.0265 -2.2583 H 1 noname 0.0233 49 H20 -6.9656 -7.4576 -3.7848 H 1 noname 0.0233 50 H21 -5.6352 -6.2750 -3.7848 H 1 noname 0.0233 51 H22 -2.2637 -2.5587 -0.0880 H 1 noname 0.0594 52 H23 -1.4040 -2.1540 -1.7194 H 1 noname 0.0594 53 H24 -0.3567 -1.6651 0.9906 H 1 noname 0.0617 54 H25 0.2049 -1.6215 -0.8113 H 1 noname 0.0617 55 H26 1.5517 -0.0022 -1.6317 H 1 noname 0.0626 56 H27 -0.3283 0.4048 2.3319 H 1 noname 0.0626 57 H28 2.7887 2.1561 -1.2632 H 1 noname 0.0622 58 H29 0.9142 2.5561 2.6980 H 1 noname 0.0622 59 H30 2.4517 3.4212 0.8931 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 7 4 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 16 14 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 19 21 3 22 20 22 1 23 22 23 1 24 23 24 1 25 24 25 2 26 24 26 1 27 25 27 1 28 26 28 2 29 27 29 2 30 28 29 1 31 4 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 8 36 1 38 8 37 1 39 9 38 1 40 9 39 1 41 11 40 1 42 11 41 1 43 14 42 1 44 15 43 1 45 16 44 1 46 17 45 1 47 17 46 1 48 17 47 1 49 18 48 1 50 18 49 1 51 18 50 1 52 20 51 1 53 20 52 1 54 23 53 1 55 23 54 1 56 25 55 1 57 26 56 1 58 27 57 1 59 28 58 1 60 29 59 1 @SUBSTRUCTURE 1 noname 1