@MOLECULE 50304674 56 61 1 SMALL USER_CHARGES @ATOM 1 S1 4.2099 -0.4185 -3.4500 S.3 1 noname -0.2070 2 C1 3.2827 1.0357 -3.3145 C.2 1 noname -0.0029 3 C2 5.0371 0.0205 -4.7795 C.2 1 noname 0.0392 4 C3 2.4373 1.5428 -2.2697 C.2 1 noname 0.0721 5 C4 3.9615 2.0543 -4.0223 C.2 1 noname 0.0846 6 C5 4.7678 1.4401 -4.9735 C.2 1 noname 0.0317 7 N1 2.3055 2.8883 -2.0274 N.2 1 noname -0.2340 8 N2 1.7955 0.7967 -1.3449 N.3 1 noname -0.0826 9 N3 3.7678 3.3811 -3.7064 N.2 1 noname -0.2436 10 C6 2.9521 3.8570 -2.7262 C.2 1 noname 0.0780 11 C7 0.3693 1.1009 -1.0938 C.3 1 noname 0.0311 12 C8 2.6428 -0.0538 -0.4943 C.3 1 noname 0.0311 13 C9 2.7948 5.2129 -2.4638 C.2 1 noname -0.0181 14 C10 -0.1406 0.4305 0.2157 C.3 1 noname 0.0713 15 C11 1.8755 -0.5662 0.7669 C.3 1 noname 0.0713 16 C12 3.4880 6.1518 -3.2188 C.2 1 noname -0.0118 17 C13 1.9443 5.6299 -1.4465 C.2 1 noname -0.0118 18 O1 0.9226 0.4312 1.2041 O.3 1 noname -0.3721 19 C14 -0.3650 -1.0608 -0.0679 C.3 1 noname -0.0229 20 C15 0.9405 -1.7308 0.4140 C.3 1 noname -0.0229 21 C16 3.3307 7.5077 -2.9564 C.2 1 noname -0.0218 22 C17 1.7870 6.9858 -1.1842 C.2 1 noname -0.0218 23 C18 2.4802 7.9247 -1.9391 C.2 1 noname -0.0033 24 N4 2.3286 9.2319 -1.6862 N.3 1 noname -0.1235 25 C19 2.4568 10.1252 -2.6767 C.2 1 noname 0.1200 26 O2 2.7178 9.7392 -3.8366 O.2 1 noname -0.2544 27 N5 2.3052 11.4324 -2.4238 N.3 1 noname -0.1265 28 C20 2.4334 12.3257 -3.4143 C.2 1 noname -0.0215 29 C21 2.2761 13.6817 -3.1519 C.2 1 noname -0.0346 30 C22 2.7236 11.8965 -4.7041 C.2 1 noname -0.0346 31 C23 2.4091 14.6084 -4.1793 C.2 1 noname -0.0540 32 C24 2.8566 12.8232 -5.7315 C.2 1 noname -0.0540 33 C25 2.6993 14.1791 -5.4692 C.2 1 noname -0.0606 34 H1 5.6802 -0.5548 -5.4455 H 1 noname 0.0740 35 H2 5.1581 2.0256 -5.8059 H 1 noname 0.0654 36 H3 0.3265 2.1794 -0.9420 H 1 noname 0.0462 37 H4 -0.1733 0.6452 -1.9220 H 1 noname 0.0462 38 H5 2.8786 -0.9240 -1.1070 H 1 noname 0.0462 39 H6 3.4423 0.5996 -0.1450 H 1 noname 0.0462 40 H7 -1.0102 0.9595 0.6057 H 1 noname 0.0616 41 H8 2.6108 -0.7927 1.5390 H 1 noname 0.0616 42 H9 4.1549 5.8248 -4.0165 H 1 noname 0.0630 43 H10 1.4007 4.8936 -0.8545 H 1 noname 0.0630 44 H11 -1.1772 -1.4042 0.5727 H 1 noname 0.0294 45 H12 -0.4315 -1.1891 -1.1483 H 1 noname 0.0294 46 H13 1.3769 -2.2596 -0.4333 H 1 noname 0.0294 47 H14 0.7194 -2.2679 1.3364 H 1 noname 0.0294 48 H15 3.8743 8.2440 -3.5484 H 1 noname 0.0639 49 H16 1.1201 7.3128 -0.3864 H 1 noname 0.0639 50 H17 2.1177 9.5438 -0.7490 H 1 noname 0.1385 51 H18 2.0943 11.7443 -1.4866 H 1 noname 0.1385 52 H19 2.0485 14.0183 -2.1405 H 1 noname 0.0639 53 H20 2.8469 10.8332 -4.9098 H 1 noname 0.0639 54 H21 2.2857 15.6716 -3.9736 H 1 noname 0.0623 55 H22 3.0842 12.4866 -6.7430 H 1 noname 0.0623 56 H23 2.8036 14.9058 -6.2749 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 2 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 2 31 25 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 3 34 1 40 6 35 1 41 11 36 1 42 11 37 1 43 12 38 1 44 12 39 1 45 14 40 1 46 15 41 1 47 16 42 1 48 17 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 24 50 1 56 27 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 32 55 1 61 33 56 1 @SUBSTRUCTURE 1 noname 1