@MOLECULE 91800082 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.3846 2.1775 1.9527 O.3 1 noname -0.2601 2 O2 3.2677 2.0897 4.1340 O.3 1 noname -0.2630 3 O3 6.6055 1.5997 -1.5869 O.2 1 noname -0.2980 4 N1 2.5219 4.1786 0.2038 N.3 1 noname -0.3005 5 N2 5.2418 3.3063 -2.0978 N.3 1 noname -0.0809 6 C1 3.6550 5.0746 -2.4475 C.3 1 noname 0.0107 7 C2 2.4786 4.0633 -2.4064 C.3 1 noname -0.0293 8 C3 4.1322 5.7041 -1.1021 C.3 1 noname -0.0293 9 C4 3.1557 5.5225 0.0787 C.3 1 noname -0.0008 10 C5 2.3681 3.3287 -1.0363 C.3 1 noname -0.0008 11 C6 4.9143 4.3728 -2.9599 C.3 1 noname 0.0125 12 C7 3.3501 6.1374 -3.4010 C.2 1 noname -0.0516 13 C8 3.2967 3.5365 1.2573 C.3 1 noname 0.0274 14 C9 2.8118 2.1520 1.6789 C.3 1 noname 0.1009 15 C10 4.1827 6.3509 -4.4934 C.2 1 noname -0.0551 16 C11 2.2273 6.9357 -3.2163 C.2 1 noname -0.0551 17 C12 3.6524 1.5658 2.8439 C.3 1 noname 0.0815 18 C13 3.8924 7.3627 -5.4012 C.2 1 noname -0.0600 19 C14 1.9370 7.9475 -4.1241 C.2 1 noname -0.0600 20 C15 6.3152 2.5452 -2.3512 C.2 1 noname 0.0358 21 C16 2.7696 8.1610 -5.2165 C.2 1 noname -0.0615 22 C17 1.0276 2.6446 3.1900 C.2 1 noname 0.0256 23 C18 1.9745 2.5380 4.2842 C.2 1 noname 0.0257 24 C19 7.1457 2.8204 -3.5201 C.3 1 noname 0.0095 25 C20 -0.2678 3.1984 3.3797 C.2 1 noname -0.0219 26 C21 1.6104 2.9618 5.5874 C.2 1 noname -0.0221 27 C22 -0.6120 3.6282 4.6974 C.2 1 noname -0.0635 28 C23 0.3062 3.5042 5.7795 C.2 1 noname -0.0633 29 H1 1.5443 4.5841 -2.6159 H 1 noname 0.0289 30 H2 2.5782 3.3383 -3.2142 H 1 noname 0.0289 31 H3 4.3320 6.7656 -1.2484 H 1 noname 0.0289 32 H4 5.0388 5.1660 -0.8255 H 1 noname 0.0289 33 H5 1.4239 2.7861 -0.9901 H 1 noname 0.0430 34 H6 3.1887 2.6125 -0.9960 H 1 noname 0.0430 35 H7 2.3801 6.2868 0.0297 H 1 noname 0.0430 36 H8 3.7119 5.7328 0.9922 H 1 noname 0.0430 37 H9 4.7324 3.9866 -3.9628 H 1 noname 0.0442 38 H10 5.7402 5.0836 -2.9885 H 1 noname 0.0442 39 H11 3.3351 4.1892 2.1294 H 1 noname 0.0458 40 H12 4.3291 3.4327 0.9233 H 1 noname 0.0458 41 H13 2.9875 1.4767 0.8493 H 1 noname 0.0646 42 H14 4.6901 3.1234 -1.3212 H 1 noname 0.1309 43 H15 5.0066 5.7651 -4.6289 H 1 noname 0.0625 44 H16 1.6164 6.7790 -2.4147 H 1 noname 0.0625 45 H17 3.5578 0.4800 2.8497 H 1 noname 0.0600 46 H18 4.7126 1.7480 2.6679 H 1 noname 0.0600 47 H19 4.5033 7.5194 -6.2028 H 1 noname 0.0622 48 H20 1.1131 8.5333 -3.9886 H 1 noname 0.0622 49 H21 2.5565 8.9035 -5.8827 H 1 noname 0.0622 50 H22 7.1550 1.9476 -4.1728 H 1 noname 0.0324 51 H23 6.7392 3.6747 -4.0615 H 1 noname 0.0324 52 H24 8.1628 3.0445 -3.1985 H 1 noname 0.0324 53 H25 -0.9256 3.2853 2.6051 H 1 noname 0.0651 54 H26 2.2639 2.8807 6.3663 H 1 noname 0.0651 55 H27 -1.5333 4.0318 4.8670 H 1 noname 0.0623 56 H28 0.0247 3.8099 6.7110 H 1 noname 0.0623 @BOND 1 1 14 1 2 1 22 1 3 2 17 1 4 2 23 1 5 3 20 2 6 4 9 1 7 4 10 1 8 4 13 1 9 5 11 1 10 5 20 1 11 5 42 1 12 6 7 1 13 6 8 1 14 6 11 1 15 6 12 1 16 7 10 1 17 7 29 1 18 7 30 1 19 8 9 1 20 8 31 1 21 8 32 1 22 9 35 1 23 9 36 1 24 10 33 1 25 10 34 1 26 11 37 1 27 11 38 1 28 12 15 2 29 12 16 1 30 14 13 1 31 13 39 1 32 13 40 1 33 14 17 1 34 14 41 1 35 15 18 1 36 15 43 1 37 16 19 2 38 16 44 1 39 17 45 1 40 17 46 1 41 18 21 2 42 18 47 1 43 19 21 1 44 19 48 1 45 20 24 1 46 21 49 1 47 22 23 1 48 22 25 2 49 23 26 2 50 24 50 1 51 24 51 1 52 24 52 1 53 25 27 1 54 25 53 1 55 26 28 1 56 26 54 1 57 27 28 2 58 27 55 1 59 28 56 1 @SUBSTRUCTURE 1 noname 1