@MOLECULE 222545 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 4.3194 -2.0791 2.8970 O.2 1 noname -0.2544 2 C1 5.0980 -1.1021 2.8542 C.2 1 noname 0.1200 3 N1 4.7620 -0.0075 2.1581 N.3 1 noname -0.1236 4 N2 6.2687 -1.1493 3.5045 N.3 1 noname -0.1265 5 C2 3.5913 0.0397 1.5078 C.2 1 noname -0.0045 6 C3 6.6047 -2.2439 4.2007 C.2 1 noname -0.0215 7 C4 3.5008 0.8274 0.3157 C.2 1 noname -0.0220 8 C5 2.4832 -0.7004 2.0352 C.2 1 noname -0.0220 9 C6 7.8191 -2.2929 4.8752 C.2 1 noname -0.0346 10 C7 5.7389 -3.3303 4.2483 C.2 1 noname -0.0346 11 C8 2.2583 0.8722 -0.3772 C.2 1 noname -0.0130 12 C9 1.2478 -0.6465 1.3322 C.2 1 noname -0.0130 13 C10 8.1677 -3.4283 5.5973 C.2 1 noname -0.0540 14 C11 6.0875 -4.4657 4.9704 C.2 1 noname -0.0540 15 C12 1.1278 0.1376 0.1164 C.2 1 noname -0.0182 16 C13 7.3019 -4.5147 5.6449 C.2 1 noname -0.0606 17 C14 -0.0865 0.2052 -0.6199 C.2 1 noname 0.0661 18 N3 -1.1428 -0.5297 -0.1758 N.2 1 noname -0.2063 19 N4 -0.3211 0.9590 -1.7469 N.2 1 noname -0.2021 20 C15 -2.3628 -0.5021 -0.7760 C.2 1 noname 0.0833 21 C16 -1.5114 1.0172 -2.4234 C.2 1 noname 0.0903 22 N5 -3.3218 -1.1618 -0.1011 N.3 1 noname -0.0791 23 C17 -2.6142 0.2738 -1.9479 C.2 1 noname 0.0826 24 C18 -1.6323 1.7999 -3.5657 C.2 1 noname 0.1305 25 C19 -3.6514 -2.5400 -0.4036 C.3 1 noname 0.0282 26 C20 -3.7753 -0.5239 1.1129 C.3 1 noname 0.0282 27 O2 -3.8187 0.2953 -2.5573 O.3 1 noname -0.2492 28 O3 -0.6383 1.9938 -4.2985 O.2 1 noname -0.2433 29 O4 -2.8231 2.3506 -3.8838 O.3 1 noname -0.1973 30 C21 -3.9066 -3.4269 0.8870 C.3 1 noname 0.0599 31 C22 -3.3433 -1.3854 2.3367 C.3 1 noname 0.0599 32 C23 -3.8726 -0.7326 -3.5356 C.3 1 noname 0.0508 33 C24 -2.9465 3.1502 -5.0508 C.3 1 noname 0.0540 34 O5 -3.4654 -2.8443 2.1695 O.3 1 noname -0.3786 35 C25 -5.2376 -0.7082 -4.2262 C.3 1 noname -0.0410 36 C26 -4.3877 3.6479 -5.1779 C.3 1 noname -0.0409 37 H1 5.3911 0.7818 2.1235 H 1 noname 0.1385 38 H2 6.8978 -0.3600 3.4699 H 1 noname 0.1385 39 H3 4.3616 1.3824 -0.0573 H 1 noname 0.0639 40 H4 2.5777 -1.2891 2.9477 H 1 noname 0.0639 41 H5 8.4980 -1.4410 4.8379 H 1 noname 0.0639 42 H6 4.7866 -3.2918 3.7193 H 1 noname 0.0639 43 H7 2.1726 1.4687 -1.2854 H 1 noname 0.0630 44 H8 0.3966 -1.2037 1.7235 H 1 noname 0.0630 45 H9 9.1199 -3.4667 6.1263 H 1 noname 0.0623 46 H10 5.4085 -5.3176 5.0077 H 1 noname 0.0623 47 H11 7.5752 -5.4050 6.2112 H 1 noname 0.0622 48 H12 -4.5920 -2.4754 -0.9505 H 1 noname 0.0459 49 H13 -2.7592 -2.9254 -0.8973 H 1 noname 0.0459 50 H14 -3.2408 0.4249 1.1609 H 1 noname 0.0459 51 H15 -4.8639 -0.5341 1.0586 H 1 noname 0.0459 52 H16 -4.9871 -3.5173 0.9985 H 1 noname 0.0580 53 H17 -3.2929 -4.3214 0.7809 H 1 noname 0.0580 54 H18 -2.2746 -1.2187 2.4711 H 1 noname 0.0580 55 H19 -4.0376 -1.1482 3.1429 H 1 noname 0.0580 56 H20 -3.1155 -0.4706 -4.2747 H 1 noname 0.0569 57 H21 -3.7918 -1.6670 -2.9803 H 1 noname 0.0569 58 H22 -2.3046 4.0145 -4.8803 H 1 noname 0.0570 59 H23 -2.7462 2.4788 -5.8858 H 1 noname 0.0570 60 H24 -6.0256 -0.6941 -3.4733 H 1 noname 0.0254 61 H25 -5.3140 0.1833 -4.8488 H 1 noname 0.0254 62 H26 -5.3458 -1.5964 -4.8488 H 1 noname 0.0254 63 H27 -4.8106 3.7939 -4.1840 H 1 noname 0.0254 64 H28 -4.3991 4.5934 -5.7202 H 1 noname 0.0254 65 H29 -4.9801 2.9109 -5.7202 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 30 34 1 37 31 34 1 38 32 35 1 39 33 36 1 40 3 37 1 41 4 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 14 46 1 50 16 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 35 60 1 64 35 61 1 65 35 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1