@MOLECULE 77565944 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.2701 3.6404 -1.5780 O.2 1 noname -0.2821 2 O2 3.5608 6.0436 2.1525 O.2 1 noname -0.2922 3 N1 1.7156 0.0512 -0.4476 N.3 1 noname 0.0105 4 N2 1.2926 1.1152 -1.0814 N.2 1 noname -0.2529 5 N3 1.8729 4.7614 -0.5920 N.3 1 noname -0.0578 6 N4 1.6896 6.7887 1.1642 N.3 1 noname -0.0850 7 C1 -0.0808 -1.6011 -0.9290 C.3 1 noname -0.0236 8 C2 -0.1643 -3.1213 -1.2698 C.3 1 noname -0.0489 9 C3 -0.8666 -1.1239 0.3500 C.3 1 noname -0.0489 10 C4 -2.0322 -2.0509 0.7928 C.3 1 noname -0.0530 11 C5 -0.4515 -4.0484 -0.0519 C.3 1 noname -0.0530 12 C6 -1.6424 -3.5648 0.8401 C.3 1 noname -0.0533 13 C7 1.4299 -1.2812 -0.8620 C.3 1 noname -0.0195 14 C8 3.9397 5.9381 -0.9831 C.3 1 noname -0.0139 15 C9 2.3693 0.4133 0.6754 C.2 1 noname -0.0429 16 C10 3.0871 5.1657 0.0255 C.3 1 noname 0.0927 17 C11 2.2801 1.8004 0.7486 C.2 1 noname 0.0230 18 C12 1.6226 2.2395 -0.4118 C.2 1 noname 0.0703 19 C13 4.2516 5.0393 -2.1814 C.3 1 noname -0.0582 20 C14 5.2471 6.3735 -0.3182 C.3 1 noname -0.0582 21 C15 3.1731 7.1739 -1.4583 C.3 1 noname -0.0582 22 C16 1.2765 3.5548 -0.8376 C.2 1 noname 0.0537 23 C17 3.0090 -0.3227 1.7034 C.2 1 noname -0.0322 24 C18 2.7895 6.0233 1.1690 C.2 1 noname 0.0416 25 C19 2.7817 2.4855 1.8829 C.2 1 noname -0.0222 26 C20 3.6140 0.3796 2.7888 C.2 1 noname -0.0488 27 C21 3.5261 1.7825 2.8467 C.2 1 noname -0.0508 28 H1 -0.4894 -1.0522 -1.7774 H 1 noname 0.0319 29 H2 -0.9239 -3.2809 -2.0351 H 1 noname 0.0270 30 H3 0.7623 -3.4345 -1.7509 H 1 noname 0.0270 31 H4 -1.2461 -0.1151 0.1878 H 1 noname 0.0270 32 H5 -0.1445 -1.1455 1.1663 H 1 noname 0.0270 33 H6 -0.6494 -5.0606 -0.4045 H 1 noname 0.0267 34 H7 0.4374 -4.0101 0.5778 H 1 noname 0.0267 35 H8 -2.8799 -1.9148 0.1212 H 1 noname 0.0267 36 H9 -2.4056 -1.7350 1.7669 H 1 noname 0.0267 37 H10 -2.5226 -4.1732 0.6323 H 1 noname 0.0266 38 H11 -1.3379 -3.7975 1.8605 H 1 noname 0.0266 39 H12 1.8835 -1.4639 -1.8361 H 1 noname 0.0493 40 H13 1.8795 -1.9364 -0.1159 H 1 noname 0.0493 41 H14 3.6333 4.2853 0.3641 H 1 noname 0.0572 42 H15 3.7805 7.7242 -2.1769 H 1 noname 0.0236 43 H16 4.8590 5.5896 -2.8999 H 1 noname 0.0236 44 H17 2.2417 6.8638 -1.9320 H 1 noname 0.0236 45 H18 2.9509 7.8142 -0.6047 H 1 noname 0.0236 46 H19 5.8545 6.9237 -1.0367 H 1 noname 0.0236 47 H20 5.0249 7.0137 0.5355 H 1 noname 0.0236 48 H21 5.7933 5.4930 0.0204 H 1 noname 0.0236 49 H22 3.3202 4.7292 -2.6551 H 1 noname 0.0236 50 H23 4.7978 4.1589 -1.8428 H 1 noname 0.0236 51 H24 1.3475 5.5112 -0.9122 H 1 noname 0.1322 52 H25 3.0172 -1.3503 1.6928 H 1 noname 0.0643 53 H26 2.5926 3.4733 2.0336 H 1 noname 0.0630 54 H27 4.0836 -0.1348 3.5446 H 1 noname 0.0623 55 H28 3.9915 2.2873 3.6044 H 1 noname 0.0622 56 H29 1.0911 6.7729 0.4010 H 1 noname 0.1271 57 H30 1.4919 7.3585 1.9239 H 1 noname 0.1271 @BOND 1 1 22 2 2 2 24 2 3 3 4 1 4 3 13 1 5 3 15 1 6 4 18 2 7 5 16 1 8 5 22 1 9 5 51 1 10 6 24 1 11 6 56 1 12 6 57 1 13 7 8 1 14 7 9 1 15 7 13 1 16 7 28 1 17 8 11 1 18 8 29 1 19 8 30 1 20 9 10 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 35 1 25 10 36 1 26 11 12 1 27 11 33 1 28 11 34 1 29 12 37 1 30 12 38 1 31 13 39 1 32 13 40 1 33 14 16 1 34 14 19 1 35 14 20 1 36 14 21 1 37 15 17 1 38 15 23 2 39 16 24 1 40 16 41 1 41 17 18 1 42 17 25 2 43 18 22 1 44 19 43 1 45 19 49 1 46 19 50 1 47 20 46 1 48 20 47 1 49 20 48 1 50 21 42 1 51 21 44 1 52 21 45 1 53 23 26 1 54 23 52 1 55 25 27 1 56 25 53 1 57 26 27 2 58 26 54 1 59 27 55 1 @SUBSTRUCTURE 1 noname 1