@MOLECULE 50384254 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 -6.4205 -2.3329 -2.1979 S 1 noname 0.0460 2 O1 -6.0043 -0.8229 -1.9240 O.2 1 noname -0.1914 3 O2 -6.3666 -2.6224 -3.7604 O.2 1 noname -0.1914 4 C1 -5.2808 -3.4337 -1.3440 C.3 1 noname 0.0993 5 C2 -8.0924 -2.6136 -1.5930 C.3 1 noname 0.0463 6 C3 -5.4986 -3.3376 0.0965 C.2 1 noname 0.0262 7 N1 -5.3412 -2.1429 0.7402 N.2 1 noname -0.2460 8 C4 -5.8745 -4.4799 0.8399 C.2 1 noname -0.0023 9 C5 -5.5377 -1.9464 2.1010 C.2 1 noname 0.0727 10 C6 -6.0668 -4.2602 2.2237 C.2 1 noname 0.0456 11 N2 -5.9107 -3.0279 2.7908 N.2 1 noname -0.2297 12 C7 -5.3719 -0.7331 2.8333 C.2 1 noname 0.0001 13 N3 -6.2998 -5.2189 3.1232 N.3 1 noname -0.0926 14 C8 -5.5531 -0.5846 4.2611 C.2 1 noname -0.0055 15 C9 -5.0009 0.4394 2.1127 C.2 1 noname -0.0143 16 C10 -7.6603 -5.5820 3.4785 C.3 1 noname 0.0281 17 C11 -5.1507 -5.6135 3.9076 C.3 1 noname 0.0281 18 C12 -5.3745 0.6572 4.8929 C.2 1 noname -0.0791 19 C13 -5.9048 -1.4662 5.2873 C.2 1 noname -0.0303 20 C14 -4.8246 1.6930 2.7549 C.2 1 noname -0.0381 21 C15 -7.8063 -5.9454 4.9977 C.3 1 noname 0.0599 22 C16 -5.4177 -5.1830 5.3814 C.3 1 noname 0.0599 23 N4 -5.5969 0.5516 6.2124 N.3 1 noname -0.0764 24 C17 -5.0126 1.8129 4.1549 C.2 1 noname -0.0276 25 C18 -5.9208 -0.7266 6.4736 C.2 1 noname -0.1103 26 O3 -6.7740 -5.3993 5.8795 O.3 1 noname -0.3786 27 H1 -5.5273 -4.4729 -1.5616 H 1 noname 0.0530 28 H2 -4.2565 -3.0802 -1.4624 H 1 noname 0.0530 29 H3 -8.0893 -2.6131 -0.5030 H 1 noname 0.0426 30 H4 -8.7476 -1.8211 -1.9549 H 1 noname 0.0426 31 H5 -8.4528 -3.5765 -1.9549 H 1 noname 0.0426 32 H6 -6.0065 -5.4590 0.3795 H 1 noname 0.0675 33 H7 -4.8471 0.3753 1.0355 H 1 noname 0.0630 34 H8 -8.2433 -4.6786 3.2993 H 1 noname 0.0459 35 H9 -7.8644 -6.4853 2.9036 H 1 noname 0.0459 36 H10 -5.1203 -6.7023 3.8674 H 1 noname 0.0459 37 H11 -4.3128 -5.0304 3.5254 H 1 noname 0.0459 38 H12 -6.1248 -2.5286 5.1824 H 1 noname 0.0643 39 H13 -4.5433 2.5685 2.1698 H 1 noname 0.0623 40 H14 -8.7271 -5.4782 5.3468 H 1 noname 0.0580 41 H15 -7.6787 -7.0250 5.0776 H 1 noname 0.0580 42 H16 -4.8003 -5.8244 6.0103 H 1 noname 0.0580 43 H17 -5.2927 -4.1008 5.4177 H 1 noname 0.0580 44 H18 -5.5322 1.2998 6.8877 H 1 noname 0.1522 45 H19 -4.8817 2.7733 4.6534 H 1 noname 0.0642 46 H20 -6.1552 -1.0979 7.4712 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 13 1 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 22 1 23 18 23 1 24 18 24 2 25 19 25 2 26 20 24 1 27 21 26 1 28 22 26 1 29 23 25 1 30 4 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 5 31 1 35 8 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1