@MOLECULE 111656 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 4.1927 -3.4356 3.1449 S 1 noname -0.0613 2 O1 4.8892 -4.1116 4.4043 O.2 1 noname -0.1932 3 O2 4.8133 -4.0365 1.8101 O.2 1 noname -0.1932 4 N1 2.4910 -3.7554 3.1854 N.3 1 noname 0.0110 5 C1 4.4703 -1.6576 3.1883 C.3 1 noname 0.0604 6 C2 1.8235 -3.0604 2.0338 C.3 1 noname 0.0294 7 C3 2.2627 -5.2197 3.4188 C.3 1 noname 0.0294 8 C4 0.5052 -3.7188 1.5004 C.3 1 noname 0.0188 9 C5 1.3496 -5.9309 2.3758 C.3 1 noname 0.0188 10 N2 0.2663 -5.0439 2.0352 N.3 1 noname -0.0882 11 C6 -0.9736 -5.4593 2.4076 C.2 1 noname 0.0564 12 N3 -1.2561 -5.3518 3.7450 N.2 1 noname -0.2403 13 C7 -1.8908 -6.0695 1.4968 C.2 1 noname 0.0229 14 C8 -2.3974 -5.8534 4.2850 C.2 1 noname 0.0410 15 C9 -1.6632 -6.1643 0.2135 C.1 1 noname -0.0112 16 C10 -3.0665 -6.5899 2.0823 C.2 1 noname 0.0319 17 N4 -3.2659 -6.4670 3.4323 N.2 1 noname -0.2610 18 C11 -1.4417 -6.2353 -0.9537 C.1 1 noname -0.0264 19 C12 -4.0653 -7.2565 1.2519 C.3 1 noname 0.0469 20 C13 -1.2001 -6.3089 -2.2060 C.2 1 noname -0.0258 21 C14 -3.7492 -8.7515 1.1751 C.3 1 noname -0.0597 22 C15 -0.0560 -5.6536 -2.7454 C.2 1 noname 0.0130 23 C16 -2.0846 -7.0514 -3.0541 C.2 1 noname -0.0243 24 N5 0.1586 -5.7647 -4.1012 N.2 1 noname -0.2633 25 C17 -1.8358 -7.1489 -4.4581 C.2 1 noname -0.0315 26 C18 -0.6803 -6.4775 -4.9513 C.2 1 noname 0.0173 27 N6 -0.3961 -6.5337 -6.2596 N.3 1 noname -0.1209 28 H1 4.5225 -1.3232 4.2244 H 1 noname 0.0440 29 H2 5.4076 -1.4238 2.6833 H 1 noname 0.0440 30 H3 3.6489 -1.1492 2.6833 H 1 noname 0.0440 31 H4 1.5375 -2.0869 2.4320 H 1 noname 0.0458 32 H5 2.5464 -3.1255 1.2205 H 1 noname 0.0458 33 H6 3.2490 -5.6729 3.3192 H 1 noname 0.0458 34 H7 1.7337 -5.2692 4.3705 H 1 noname 0.0458 35 H8 -0.3292 -3.1225 1.8695 H 1 noname 0.0449 36 H9 0.6303 -3.8768 0.4292 H 1 noname 0.0449 37 H10 1.9202 -6.0642 1.4566 H 1 noname 0.0449 38 H11 0.8849 -6.7906 2.8583 H 1 noname 0.0449 39 H12 -2.6063 -5.7678 5.3514 H 1 noname 0.1062 40 H13 -5.0137 -7.1471 1.7779 H 1 noname 0.0329 41 H14 -3.9468 -6.8430 0.2504 H 1 noname 0.0329 42 H15 -3.6635 -9.1571 2.1832 H 1 noname 0.0234 43 H16 -4.5503 -9.2654 0.6437 H 1 noname 0.0234 44 H17 -2.8088 -8.8972 0.6437 H 1 noname 0.0234 45 H18 0.6402 -5.0796 -2.1340 H 1 noname 0.0853 46 H19 -2.9560 -7.5474 -2.6265 H 1 noname 0.0637 47 H20 -2.4956 -7.7085 -5.1211 H 1 noname 0.0656 48 H21 -1.1437 -6.5549 -6.9383 H 1 noname 0.1257 49 H22 0.5658 -6.5549 -6.5669 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 14 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 25 47 1 50 27 48 1 51 27 49 1 @SUBSTRUCTURE 1 noname 1