@MOLECULE DB07084 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.0230 8.8582 -4.9442 O.2 1 noname -0.2773 2 C1 3.0970 8.3465 -4.2785 C.2 1 noname 0.1271 3 N1 2.0330 7.8231 -4.9028 N.3 1 noname -0.1410 4 C2 3.1745 8.3192 -2.8209 C.3 1 noname 0.0098 5 C3 1.0403 7.2746 -4.1892 C.2 1 noname -0.0248 6 C4 0.2850 6.2104 -4.7501 C.2 1 noname 0.0025 7 C5 0.7629 7.7699 -2.8829 C.2 1 noname -0.0382 8 C6 -0.7592 5.6362 -3.9569 C.2 1 noname 0.0334 9 C7 -0.2803 7.2199 -2.0911 C.2 1 noname -0.0142 10 O2 -1.4683 4.5990 -4.4907 O.3 1 noname -0.2621 11 C8 -1.0598 6.1544 -2.6419 C.2 1 noname 0.0251 12 C9 -0.9423 3.3764 -3.9690 C.3 1 noname 0.0769 13 O3 -2.0521 5.6177 -1.8640 O.3 1 noname -0.2639 14 C10 -1.4280 2.2283 -4.8277 C.3 1 noname 0.0708 15 C11 -3.2846 6.2370 -2.2305 C.3 1 noname 0.0769 16 O4 -0.9081 0.9998 -4.3066 O.3 1 noname -0.3765 17 C12 -4.4329 5.9068 -1.2866 C.3 1 noname 0.0708 18 C13 -1.5249 -0.0086 -5.1123 C.3 1 noname 0.0708 19 O5 -5.5443 6.0246 -2.1761 O.3 1 noname -0.3765 20 C14 -2.7914 -0.6697 -4.5133 C.3 1 noname 0.0769 21 C15 -6.5051 4.9422 -2.1986 C.3 1 noname 0.0708 22 O6 -3.7879 0.2693 -3.9423 O.3 1 noname -0.2634 23 C16 -6.2039 3.4200 -1.8825 C.3 1 noname 0.0769 24 C17 -4.4156 0.0456 -2.7035 C.2 1 noname 0.0252 25 O7 -5.5423 2.3289 -2.6812 O.3 1 noname -0.2634 26 C18 -5.2710 1.0557 -2.0812 C.2 1 noname 0.0252 27 C19 -4.2272 -1.2151 -2.0214 C.2 1 noname -0.0223 28 C20 -5.9016 0.7499 -0.8184 C.2 1 noname -0.0223 29 C21 -4.8396 -1.4576 -0.7541 C.2 1 noname -0.0636 30 C22 -5.6725 -0.4748 -0.1673 C.2 1 noname -0.0636 31 H1 1.9794 7.8420 -5.9112 H 1 noname 0.1370 32 H2 3.1928 7.2849 -2.4773 H 1 noname 0.0324 33 H3 4.0831 8.8261 -2.4958 H 1 noname 0.0324 34 H4 2.3056 8.8261 -2.4012 H 1 noname 0.0324 35 H5 0.4995 5.8467 -5.7551 H 1 noname 0.0667 36 H6 1.3617 8.5871 -2.4807 H 1 noname 0.0640 37 H7 -0.4770 7.6043 -1.0902 H 1 noname 0.0651 38 H8 0.1398 3.4440 -4.0820 H 1 noname 0.0596 39 H9 -1.3805 3.2612 -2.9776 H 1 noname 0.0596 40 H10 -2.5106 2.1648 -4.7175 H 1 noname 0.0590 41 H11 -0.9868 2.3430 -5.8177 H 1 noname 0.0590 42 H12 -3.0934 7.3065 -2.1418 H 1 noname 0.0596 43 H13 -3.5324 5.8063 -3.2006 H 1 noname 0.0596 44 H14 -4.3630 4.8634 -0.9790 H 1 noname 0.0590 45 H15 -4.5242 6.6915 -0.5355 H 1 noname 0.0590 46 H16 -1.8395 0.5296 -6.0064 H 1 noname 0.0590 47 H17 -0.7638 -0.7857 -5.1834 H 1 noname 0.0590 48 H18 -3.3091 -1.1496 -5.3438 H 1 noname 0.0596 49 H19 -2.4549 -1.2644 -3.6641 H 1 noname 0.0596 50 H20 -7.1959 5.2674 -1.4207 H 1 noname 0.0590 51 H21 -6.8121 4.9646 -3.2442 H 1 noname 0.0590 52 H22 -5.5243 3.4730 -1.0319 H 1 noname 0.0596 53 H23 -7.1983 2.9907 -1.7597 H 1 noname 0.0596 54 H24 -3.6132 -1.9958 -2.4703 H 1 noname 0.0651 55 H25 -6.5713 1.4659 -0.3420 H 1 noname 0.0651 56 H26 -4.6703 -2.3990 -0.2313 H 1 noname 0.0623 57 H27 -6.1431 -0.6634 0.7976 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 24 26 2 27 24 27 1 28 25 26 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 4 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 12 38 1 41 12 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 17 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 21 51 1 54 23 52 1 55 23 53 1 56 27 54 1 57 28 55 1 58 29 56 1 59 30 57 1 @SUBSTRUCTURE 1 noname 1