@MOLECULE 222587 69 72 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 0.1201 3 N1 6.2687 -1.1493 3.5045 N.3 1 noname -0.1246 4 N2 4.7620 -0.0075 2.1581 N.3 1 noname -0.1236 5 C2 6.6047 -2.2439 4.2007 C.2 1 noname -0.0062 6 C3 3.5913 0.0397 1.5078 C.2 1 noname -0.0045 7 C4 7.8191 -2.2929 4.8752 C.2 1 noname 0.0072 8 C5 5.7389 -3.3303 4.2483 C.2 1 noname -0.0189 9 C6 3.5008 0.8274 0.3157 C.2 1 noname -0.0220 10 C7 2.4832 -0.7004 2.0352 C.2 1 noname -0.0220 11 C8 8.1677 -3.4283 5.5973 C.2 1 noname -0.0038 12 C9 6.0875 -4.4657 4.9704 C.2 1 noname -0.0387 13 C10 2.2583 0.8722 -0.3772 C.2 1 noname -0.0130 14 C11 1.2478 -0.6465 1.3322 C.2 1 noname -0.0130 15 C12 9.3820 -3.4773 6.2719 C.2 1 noname 0.0088 16 C13 7.3019 -4.5147 5.6449 C.2 1 noname -0.0181 17 C14 1.1278 0.1376 0.1164 C.2 1 noname -0.0182 18 O2 9.6955 -4.4983 6.9213 O.2 1 noname -0.2975 19 N3 10.2167 -2.4300 6.2260 N.3 1 noname -0.0881 20 C15 -0.0865 0.2052 -0.6199 C.2 1 noname 0.0661 21 N4 -1.1428 -0.5297 -0.1758 N.2 1 noname -0.2063 22 N5 -0.3211 0.9590 -1.7469 N.2 1 noname -0.2021 23 C16 -2.3628 -0.5021 -0.7760 C.2 1 noname 0.0833 24 C17 -1.5114 1.0172 -2.4234 C.2 1 noname 0.0903 25 N6 -3.3218 -1.1618 -0.1011 N.3 1 noname -0.0791 26 C18 -2.6142 0.2738 -1.9479 C.2 1 noname 0.0826 27 C19 -1.6323 1.7999 -3.5657 C.2 1 noname 0.1305 28 C20 -3.6514 -2.5400 -0.4036 C.3 1 noname 0.0282 29 C21 -3.7753 -0.5239 1.1129 C.3 1 noname 0.0282 30 O3 -3.8187 0.2953 -2.5573 O.3 1 noname -0.2492 31 O4 -0.6383 1.9938 -4.2985 O.2 1 noname -0.2433 32 O5 -2.8231 2.3506 -3.8838 O.3 1 noname -0.1973 33 C22 -3.9066 -3.4269 0.8870 C.3 1 noname 0.0599 34 C23 -3.3433 -1.3854 2.3367 C.3 1 noname 0.0599 35 C24 -3.8726 -0.7326 -3.5356 C.3 1 noname 0.0508 36 C25 -2.9465 3.1502 -5.0508 C.3 1 noname 0.0540 37 O6 -3.4654 -2.8443 2.1695 O.3 1 noname -0.3786 38 C26 -5.2376 -0.7082 -4.2262 C.3 1 noname -0.0410 39 C27 -4.3877 3.6479 -5.1779 C.3 1 noname -0.0409 40 H1 6.8978 -0.3600 3.4699 H 1 noname 0.1385 41 H2 5.3911 0.7818 2.1235 H 1 noname 0.1385 42 H3 8.4980 -1.4410 4.8379 H 1 noname 0.0647 43 H4 4.7866 -3.2918 3.7193 H 1 noname 0.0639 44 H5 4.3616 1.3824 -0.0573 H 1 noname 0.0639 45 H6 2.5777 -1.2891 2.9477 H 1 noname 0.0639 46 H7 5.4085 -5.3176 5.0077 H 1 noname 0.0623 47 H8 2.1726 1.4687 -1.2854 H 1 noname 0.0630 48 H9 0.3966 -1.2037 1.7235 H 1 noname 0.0630 49 H10 7.5752 -5.4050 6.2112 H 1 noname 0.0630 50 H11 11.2153 -2.5805 6.2087 H 1 noname 0.1274 51 H12 9.8472 -1.4902 6.2087 H 1 noname 0.1274 52 H13 -4.5920 -2.4754 -0.9505 H 1 noname 0.0459 53 H14 -2.7592 -2.9254 -0.8973 H 1 noname 0.0459 54 H15 -3.2408 0.4249 1.1609 H 1 noname 0.0459 55 H16 -4.8639 -0.5341 1.0586 H 1 noname 0.0459 56 H17 -4.9871 -3.5173 0.9985 H 1 noname 0.0580 57 H18 -3.2929 -4.3214 0.7809 H 1 noname 0.0580 58 H19 -2.2746 -1.2187 2.4711 H 1 noname 0.0580 59 H20 -4.0376 -1.1482 3.1429 H 1 noname 0.0580 60 H21 -3.1155 -0.4706 -4.2747 H 1 noname 0.0569 61 H22 -3.7918 -1.6670 -2.9803 H 1 noname 0.0569 62 H23 -2.3046 4.0145 -4.8803 H 1 noname 0.0570 63 H24 -2.7462 2.4788 -5.8858 H 1 noname 0.0570 64 H25 -6.0256 -0.6941 -3.4733 H 1 noname 0.0254 65 H26 -5.3140 0.1833 -4.8488 H 1 noname 0.0254 66 H27 -5.3458 -1.5964 -4.8488 H 1 noname 0.0254 67 H28 -4.8106 3.7939 -4.1840 H 1 noname 0.0254 68 H29 -4.3991 4.5934 -5.7202 H 1 noname 0.0254 69 H30 -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 1 15 11 16 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 2 20 15 19 1 21 17 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 32 36 1 39 33 37 1 40 34 37 1 41 35 38 1 42 36 39 1 43 3 40 1 44 4 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 16 49 1 53 19 50 1 54 19 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 38 64 1 68 38 65 1 69 38 66 1 70 39 67 1 71 39 68 1 72 39 69 1 @SUBSTRUCTURE 1 noname 1