@MOLECULE 50058749 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 5.6292 -2.2346 -0.6625 S 1 noname -0.0734 2 O1 5.0298 -1.9576 -2.1256 O.2 1 noname -0.1895 3 O2 6.8865 -3.2267 -0.7820 O.2 1 noname -0.1895 4 N1 6.2298 -0.7717 -0.0115 N.3 1 noname 0.0995 5 C1 4.5393 -3.0375 0.4191 C.2 1 noname 0.0836 6 C2 7.2209 -0.2084 -0.7136 C.2 1 noname 0.0413 7 S2 4.6994 -2.9832 2.1628 S.3 1 noname -0.1528 8 C3 3.7532 -4.1557 0.1160 C.2 1 noname 0.0418 9 C4 8.5747 -0.5532 -0.4774 C.2 1 noname 0.0691 10 C5 6.9188 0.6570 -1.7889 C.2 1 noname -0.0023 11 C6 3.9775 -4.5701 2.5060 C.2 1 noname 0.0478 12 C7 3.4953 -4.9656 1.2419 C.2 1 noname -0.0019 13 O3 8.8958 -1.3889 0.5331 O.3 1 noname -0.2398 14 N2 9.5514 -0.0366 -1.2761 N.2 1 noname -0.2224 15 C8 7.9250 1.2143 -2.6354 C.2 1 noname -0.0179 16 C9 9.1306 -0.6357 1.7138 C.3 1 noname 0.0441 17 C10 9.2603 0.8129 -2.3065 C.2 1 noname 0.0044 18 C11 7.6176 2.1157 -3.7283 C.2 1 noname 0.0044 19 C12 8.6430 2.6840 -4.5489 C.2 1 noname 0.0254 20 C13 6.2722 2.4782 -4.0359 C.2 1 noname -0.0052 21 N3 8.3480 3.5241 -5.5783 N.2 1 noname -0.2051 22 C14 5.9713 3.3428 -5.1025 C.2 1 noname -0.0022 23 C15 7.0636 3.8562 -5.8703 C.2 1 noname 0.0507 24 C16 4.6705 3.7213 -5.4678 C.2 1 noname 0.0317 25 N4 6.8401 4.6925 -6.9299 N.2 1 noname -0.2112 26 N5 4.5241 4.5589 -6.5416 N.2 1 noname -0.2391 27 C17 3.5095 3.2375 -4.7265 C.3 1 noname 0.0399 28 C18 5.5709 5.0490 -7.2749 C.2 1 noname 0.0928 29 N6 5.3514 5.8655 -8.3144 N.3 1 noname -0.0783 30 H1 5.9939 -0.2280 0.8063 H 1 noname 0.1508 31 H2 3.3828 -4.3718 -0.8860 H 1 noname 0.0648 32 H3 5.8729 0.9033 -1.9718 H 1 noname 0.0648 33 H4 3.8478 -5.2146 3.3755 H 1 noname 0.0739 34 H5 2.9277 -5.8901 1.1358 H 1 noname 0.0631 35 H6 9.2971 -1.3141 2.5505 H 1 noname 0.0535 36 H7 10.0104 -0.0073 1.5749 H 1 noname 0.0535 37 H8 8.2647 -0.0073 1.9222 H 1 noname 0.0535 38 H9 10.1127 1.1786 -2.8791 H 1 noname 0.0846 39 H10 9.6980 2.4668 -4.3821 H 1 noname 0.0846 40 H11 5.4504 2.0832 -3.4387 H 1 noname 0.0638 41 H12 3.7022 3.3178 -3.6567 H 1 noname 0.0296 42 H13 2.6374 3.8383 -4.9847 H 1 noname 0.0296 43 H14 3.3221 2.1952 -4.9847 H 1 noname 0.0296 44 H15 4.4128 6.1732 -8.5255 H 1 noname 0.1273 45 H16 6.1244 6.1732 -8.8870 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 2 15 11 12 2 16 13 16 1 17 14 17 2 18 15 18 1 19 15 17 1 20 18 19 1 21 18 20 2 22 19 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 22 23 1 27 23 25 2 28 24 26 1 29 24 27 1 30 25 28 1 31 26 28 2 32 28 29 1 33 4 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 16 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 27 41 1 45 27 42 1 46 27 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1