@MOLECULE 50304672 53 57 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 -0.0185 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 -0.0119 17 C13 1.9443 5.6299 -1.4465 C.2 1 noname -0.0119 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 -0.0223 22 C17 1.7870 6.9858 -1.1842 C.2 1 noname -0.0223 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 -0.1342 25 C19 2.4568 10.1252 -2.6767 C.2 1 noname 0.0389 26 O2 2.3154 11.3446 -2.4407 O.2 1 noname -0.2745 27 N5 2.7366 9.7114 -3.9201 N.3 1 noname -0.0569 28 C20 2.8715 10.6515 -4.9623 C.3 1 noname 0.0272 29 C21 3.1884 9.9219 -6.2693 C.3 1 noname 0.0562 30 O3 3.3242 10.8686 -7.3189 O.3 1 noname -0.3949 31 H1 5.6802 -0.5548 -5.4455 H 1 noname 0.0740 32 H2 5.1581 2.0256 -5.8059 H 1 noname 0.0654 33 H3 0.3265 2.1794 -0.9420 H 1 noname 0.0462 34 H4 -0.1733 0.6452 -1.9220 H 1 noname 0.0462 35 H5 2.8786 -0.9240 -1.1070 H 1 noname 0.0462 36 H6 3.4423 0.5996 -0.1450 H 1 noname 0.0462 37 H7 -1.0102 0.9595 0.6057 H 1 noname 0.0616 38 H8 2.6108 -0.7927 1.5390 H 1 noname 0.0616 39 H9 4.1549 5.8248 -4.0165 H 1 noname 0.0630 40 H10 1.4007 4.8936 -0.8545 H 1 noname 0.0630 41 H11 -1.1772 -1.4042 0.5727 H 1 noname 0.0294 42 H12 -0.4315 -1.1891 -1.1483 H 1 noname 0.0294 43 H13 1.3769 -2.2596 -0.4333 H 1 noname 0.0294 44 H14 0.7194 -2.2679 1.3364 H 1 noname 0.0294 45 H15 3.8743 8.2440 -3.5484 H 1 noname 0.0639 46 H16 1.1201 7.3128 -0.3864 H 1 noname 0.0639 47 H17 2.1177 9.5438 -0.7490 H 1 noname 0.1384 48 H18 2.8430 8.7180 -4.0677 H 1 noname 0.1324 49 H19 1.8900 11.1152 -5.0614 H 1 noname 0.0457 50 H20 3.7362 11.2581 -4.6935 H 1 noname 0.0457 51 H21 4.1694 9.4577 -6.1676 H 1 noname 0.0577 52 H22 2.3232 9.3148 -6.5355 H 1 noname 0.0577 53 H23 3.4323 10.4073 -8.1539 H 1 noname 0.2100 @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 1 34 29 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 14 37 1 42 15 38 1 43 16 39 1 44 17 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 24 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1