@MOLECULE DB03677 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1986 -1.8389 1.8761 O.2 1 noname -0.2934 2 C1 -1.4688 -1.2513 1.0486 C.2 1 noname -0.0395 3 N1 -0.3855 -0.5825 1.4667 N.3 1 noname -0.0709 4 N2 -1.7698 -1.2902 -0.2566 N.3 1 noname -0.0729 5 C2 0.4376 0.0803 0.5333 C.3 1 noname 0.0153 6 C3 -3.1146 -1.3967 -0.6671 C.3 1 noname 0.0040 7 C4 1.8889 -0.5091 0.6051 C.3 1 noname -0.0373 8 C5 0.2741 1.6321 0.7008 C.3 1 noname -0.0373 9 C6 -3.1808 -1.4207 -2.1954 C.3 1 noname -0.0401 10 C7 3.0252 0.5089 0.2886 C.3 1 noname -0.0518 11 C8 1.4560 2.3376 1.4352 C.3 1 noname -0.0518 12 C9 -4.6400 -1.5362 -2.6409 C.3 1 noname -0.0521 13 C10 2.8877 1.9092 0.9745 C.3 1 noname -0.0532 14 C11 -4.7063 -1.5602 -4.1692 C.3 1 noname -0.0532 15 C12 -6.1655 -1.6757 -4.6147 C.3 1 noname -0.0533 16 C13 -6.2317 -1.6997 -6.1431 C.3 1 noname -0.0533 17 C14 -7.6909 -1.8152 -6.5885 C.3 1 noname -0.0533 18 C15 -7.7572 -1.8392 -8.1169 C.3 1 noname -0.0535 19 C16 -9.2164 -1.9547 -8.5623 C.3 1 noname -0.0561 20 C17 -9.2826 -1.9787 -10.0907 C.3 1 noname -0.0654 21 H1 -0.1946 -0.5781 2.4585 H 1 noname 0.1326 22 H2 -1.0039 -1.2406 -0.9131 H 1 noname 0.1323 23 H3 0.0470 -0.1717 -0.4526 H 1 noname 0.0469 24 H4 -3.4534 -2.3643 -0.2970 H 1 noname 0.0433 25 H5 -3.5953 -0.4819 -0.3204 H 1 noname 0.0433 26 H6 2.0391 -0.7993 1.6449 H 1 noname 0.0282 27 H7 1.9425 -1.2598 -0.1834 H 1 noname 0.0282 28 H8 0.2733 2.0404 -0.3098 H 1 noname 0.0282 29 H9 -0.5940 1.7704 1.3452 H 1 noname 0.0282 30 H10 -2.8221 -0.4512 -2.5412 H 1 noname 0.0279 31 H11 -2.6802 -2.3336 -2.5178 H 1 noname 0.0279 32 H12 3.9317 0.0680 0.7033 H 1 noname 0.0267 33 H13 2.9523 0.6995 -0.7821 H 1 noname 0.0267 34 H14 1.3698 3.3928 1.1760 H 1 noname 0.0267 35 H15 1.3787 2.0241 2.4763 H 1 noname 0.0267 36 H16 -4.9987 -2.5056 -2.2951 H 1 noname 0.0267 37 H17 -5.1406 -0.6232 -2.3185 H 1 noname 0.0267 38 H18 3.4715 1.8356 1.8921 H 1 noname 0.0266 39 H19 3.1673 2.6310 0.2071 H 1 noname 0.0266 40 H20 -4.3476 -0.5907 -4.5150 H 1 noname 0.0266 41 H21 -4.2057 -2.4731 -4.4916 H 1 noname 0.0266 42 H22 -6.5242 -2.6451 -4.2689 H 1 noname 0.0266 43 H23 -6.6661 -0.7627 -4.2923 H 1 noname 0.0266 44 H24 -5.8730 -0.7302 -6.4888 H 1 noname 0.0266 45 H25 -5.7311 -2.6126 -6.4654 H 1 noname 0.0266 46 H26 -8.0496 -2.7846 -6.2427 H 1 noname 0.0266 47 H27 -8.1915 -0.9022 -6.2661 H 1 noname 0.0266 48 H28 -7.3985 -0.8697 -8.4626 H 1 noname 0.0266 49 H29 -7.2566 -2.7522 -8.4393 H 1 noname 0.0266 50 H30 -9.5751 -2.9242 -8.2165 H 1 noname 0.0264 51 H31 -9.7170 -1.0417 -8.2399 H 1 noname 0.0264 52 H32 -9.2977 -3.0119 -10.4375 H 1 noname 0.0230 53 H33 -10.1879 -1.4706 -10.4231 H 1 noname 0.0230 54 H34 -8.4096 -1.4706 -10.5002 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 13 1 14 12 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 3 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 11 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 15 43 1 44 16 44 1 45 16 45 1 46 17 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 @SUBSTRUCTURE 1 noname 1