@MOLECULE 178283 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.0690 5.8055 -3.7669 O.2 1 noname -0.2885 2 C1 2.9560 5.7862 -3.1983 C.2 1 noname 0.0377 3 N1 2.0632 6.9556 -3.0763 N.3 1 noname -0.0628 4 C2 2.3549 4.5674 -2.5505 C.2 1 noname 0.0425 5 C3 2.5258 7.6362 -1.8509 C.3 1 noname 0.0351 6 C4 1.0102 7.3354 -3.9336 C.3 1 noname -0.0053 7 C5 2.3016 4.5639 -1.1387 C.2 1 noname 0.1076 8 C6 1.8838 3.4125 -3.2532 C.2 1 noname 0.0738 9 C7 2.1404 6.8854 -0.5403 C.3 1 noname 0.0843 10 O2 2.8137 5.6077 -0.3929 O.3 1 noname -0.2253 11 N2 1.8232 3.4708 -0.4712 N.2 1 noname -0.2063 12 N3 1.4552 2.3754 -2.4626 N.2 1 noname -0.2351 13 C8 1.8293 3.2637 -4.6941 C.2 1 noname -0.0274 14 C9 2.4570 7.7709 0.6666 C.3 1 noname -0.0342 15 C10 0.6449 6.5784 -0.6403 C.3 1 noname -0.0342 16 C11 1.3923 2.3506 -1.1104 C.2 1 noname 0.1042 17 C12 1.3529 2.0150 -5.2255 C.2 1 noname -0.0200 18 C13 2.2464 4.3418 -5.5586 C.2 1 noname -0.0200 19 N4 0.8147 1.2468 -0.5019 N.3 1 noname -0.0489 20 C14 1.3321 1.8653 -6.6228 C.2 1 noname -0.0248 21 C15 2.2282 4.2293 -6.9380 C.2 1 noname -0.0248 22 C16 -0.1975 1.2907 0.5258 C.3 1 noname 0.0412 23 C17 0.8260 -0.0551 -1.1135 C.3 1 noname 0.0412 24 C18 1.7735 2.9967 -7.4255 C.2 1 noname -0.0064 25 C19 0.1235 0.2520 1.6762 C.3 1 noname 0.0628 26 C20 -1.3647 0.7958 -0.3640 C.3 1 noname -0.0332 27 C21 1.2829 -1.1315 -0.0579 C.3 1 noname 0.0628 28 C22 -0.6883 -0.1120 -1.4386 C.3 1 noname -0.0332 29 N5 1.8041 3.0689 -8.7685 N.3 1 noname -0.1242 30 O3 0.4120 -1.0811 1.1226 O.3 1 noname -0.3780 31 C23 0.8612 2.3155 -9.4316 C.2 1 noname 0.1202 32 O4 -0.0050 1.7426 -8.7359 O.2 1 noname -0.2544 33 N6 0.7904 2.1376 -10.8072 N.3 1 noname -0.1231 34 C24 -0.1857 1.3285 -11.3169 C.2 1 noname -0.0014 35 C25 -0.1514 1.2863 -12.7412 C.2 1 noname -0.0005 36 C26 -1.1613 0.5856 -10.5284 C.2 1 noname -0.0005 37 C27 -1.1203 0.4803 -13.3838 C.2 1 noname 0.0047 38 C28 -2.1147 -0.2086 -11.1966 C.2 1 noname 0.0047 39 N7 -2.0148 -0.1954 -12.5705 N.2 1 noname -0.2542 40 H1 3.6137 7.6220 -1.9168 H 1 noname 0.0465 41 H2 1.9928 8.5869 -1.8407 H 1 noname 0.0465 42 H3 0.1510 7.6452 -3.3387 H 1 noname 0.0399 43 H4 1.3347 8.1644 -4.5625 H 1 noname 0.0399 44 H5 0.7309 6.4900 -4.5625 H 1 noname 0.0399 45 H6 2.6830 7.1431 1.5285 H 1 noname 0.0260 46 H7 3.3176 8.4002 0.4398 H 1 noname 0.0260 47 H8 1.5958 8.4002 0.8914 H 1 noname 0.0260 48 H9 0.2239 6.4920 0.3614 H 1 noname 0.0260 49 H10 0.1437 7.3841 -1.1768 H 1 noname 0.0260 50 H11 0.5016 5.6405 -1.1768 H 1 noname 0.0260 51 H12 1.0155 1.2009 -4.5840 H 1 noname 0.0630 52 H13 2.5931 5.2903 -5.1483 H 1 noname 0.0630 53 H14 0.9932 0.9256 -7.0589 H 1 noname 0.0639 54 H15 2.5460 5.0449 -7.5875 H 1 noname 0.0639 55 H16 -0.3002 2.2666 1.0004 H 1 noname 0.0496 56 H17 1.5018 -0.1616 -1.9621 H 1 noname 0.0496 57 H18 1.0498 0.5660 2.1574 H 1 noname 0.0583 58 H19 -0.7821 0.1234 2.2690 H 1 noname 0.0583 59 H20 -2.0055 0.1648 0.2520 H 1 noname 0.0284 60 H21 -1.7826 1.6637 -0.8740 H 1 noname 0.0284 61 H22 1.1220 -2.1172 -0.4943 H 1 noname 0.0583 62 H23 2.2728 -0.8492 0.3006 H 1 noname 0.0583 63 H24 -0.8348 0.3565 -2.4118 H 1 noname 0.0284 64 H25 -1.0237 -1.1354 -1.2703 H 1 noname 0.0284 65 H26 2.4840 3.6455 -9.2432 H 1 noname 0.1385 66 H27 1.4421 2.5921 -11.4307 H 1 noname 0.1385 67 H28 0.5858 1.8475 -13.3155 H 1 noname 0.0655 68 H29 -1.1780 0.6240 -9.4392 H 1 noname 0.0655 69 H30 -1.1758 0.3832 -14.4681 H 1 noname 0.0839 70 H31 -2.8785 -0.7941 -10.6849 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 28 1 34 27 30 1 35 29 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 6 44 1 50 14 45 1 51 14 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 17 51 1 57 18 52 1 58 20 53 1 59 21 54 1 60 22 55 1 61 23 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 26 60 1 66 27 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 33 66 1 72 35 67 1 73 36 68 1 74 37 69 1 75 38 70 1 @SUBSTRUCTURE 1 noname 1