@MOLECULE 50058751 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 5.6740 -2.2585 -0.7035 S 1 noname -0.0862 2 O1 5.0899 -1.9670 -2.1732 O.2 1 noname -0.1935 3 O2 6.9262 -3.2585 -0.7974 O.2 1 noname -0.1935 4 N1 6.2131 -0.7795 -0.0355 N.3 1 noname 0.0968 5 C1 4.4378 -2.9686 0.3241 C.2 1 noname 0.0537 6 C2 7.2044 -0.2181 -0.7271 C.2 1 noname 0.0413 7 C3 4.6687 -3.0389 1.7272 C.2 1 noname 0.0688 8 C4 3.2439 -3.4665 -0.2798 C.2 1 noname 0.0323 9 C5 8.5562 -0.5485 -0.4690 C.2 1 noname 0.0689 10 C6 6.9185 0.6479 -1.8051 C.2 1 noname -0.0025 11 N2 3.6598 -3.6157 2.4522 N.2 1 noname -0.2309 12 C7 2.2336 -4.0523 0.5082 C.2 1 noname -0.0014 13 O3 8.8665 -1.3899 0.5401 O.3 1 noname -0.2398 14 N3 9.5453 -0.0142 -1.2429 N.2 1 noname -0.2225 15 C8 7.9359 1.2242 -2.6279 C.2 1 noname -0.0180 16 C9 2.4841 -4.1115 1.9130 C.2 1 noname 0.0247 17 C10 9.0693 -0.6451 1.7320 C.3 1 noname 0.0441 18 C11 9.2692 0.8379 -2.2726 C.2 1 noname 0.0042 19 C12 7.6430 2.1250 -3.7166 C.2 1 noname 0.0044 20 C13 8.6766 2.7091 -4.5183 C.2 1 noname 0.0254 21 C14 6.2957 2.4791 -4.0518 C.2 1 noname -0.0052 22 N4 8.4008 3.5479 -5.5466 N.2 1 noname -0.2051 23 C15 6.0155 3.3383 -5.1129 C.2 1 noname -0.0022 24 C16 7.1142 3.8711 -5.8642 C.2 1 noname 0.0507 25 C17 4.7124 3.7106 -5.5089 C.2 1 noname 0.0317 26 N5 6.9102 4.7036 -6.9179 N.2 1 noname -0.2112 27 N6 4.5856 4.5476 -6.5796 N.2 1 noname -0.2391 28 C18 3.5381 3.2160 -4.7960 C.3 1 noname 0.0399 29 C19 5.6431 5.0516 -7.2909 C.2 1 noname 0.0928 30 N7 5.4381 5.8698 -8.3321 N.3 1 noname -0.0783 31 H1 5.9447 -0.2349 0.7716 H 1 noname 0.1507 32 H2 5.5689 -2.6711 2.2196 H 1 noname 0.0856 33 H3 3.1016 -3.3984 -1.3583 H 1 noname 0.0640 34 H4 5.8733 0.8800 -2.0097 H 1 noname 0.0648 35 H5 1.3168 -4.4352 0.0598 H 1 noname 0.0639 36 H6 1.7551 -4.5488 2.5952 H 1 noname 0.0839 37 H7 9.2116 -1.3295 2.5683 H 1 noname 0.0535 38 H8 9.9534 -0.0171 1.6220 H 1 noname 0.0535 39 H9 8.1986 -0.0171 1.9206 H 1 noname 0.0535 40 H10 10.1306 1.2174 -2.8222 H 1 noname 0.0846 41 H11 9.7315 2.5040 -4.3356 H 1 noname 0.0846 42 H12 5.4564 2.0818 -3.4810 H 1 noname 0.0638 43 H13 3.7083 3.2877 -3.7217 H 1 noname 0.0296 44 H14 2.6692 3.8158 -5.0670 H 1 noname 0.0296 45 H15 3.3601 2.1753 -5.0670 H 1 noname 0.0296 46 H16 4.5026 6.1781 -8.5554 H 1 noname 0.1273 47 H17 6.2190 6.1781 -8.8935 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 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 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 19 20 1 22 19 21 2 23 20 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 23 24 1 28 24 26 2 29 25 27 1 30 25 28 1 31 26 29 1 32 27 29 2 33 29 30 1 34 4 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 12 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 28 43 1 47 28 44 1 48 28 45 1 49 30 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1