@MOLECULE 125293 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 5.0252 -9.4144 2.1134 S 1 noname -0.0336 2 O1 5.6710 -10.2778 0.9447 O.2 1 noname -0.1969 3 O2 4.3537 -10.3841 3.1797 O.2 1 noname -0.1969 4 C1 3.8221 -8.3603 1.4544 C.2 1 noname 0.0072 5 C2 6.3062 -8.4363 2.9148 C.3 1 noname 0.0505 6 C3 3.0488 -8.8139 0.3374 C.2 1 noname 0.0116 7 C4 3.6404 -7.0714 2.0474 C.2 1 noname 0.0116 8 C5 2.0533 -7.9396 -0.2064 C.2 1 noname -0.0368 9 C6 2.6472 -6.2125 1.4951 C.2 1 noname -0.0368 10 C7 1.8489 -6.6402 0.3667 C.2 1 noname -0.0197 11 C8 0.7953 -5.7879 -0.2657 C.3 1 noname 0.0449 12 C9 0.6031 -4.4544 0.3342 C.2 1 noname -0.0384 13 C10 -0.2297 -4.3584 1.4664 C.2 1 noname 0.0051 14 C11 1.3855 -3.3450 -0.0791 C.2 1 noname -0.0133 15 N1 -0.2056 -3.2040 2.1705 N.2 1 noname -0.2510 16 C12 1.3781 -2.1206 0.6411 C.2 1 noname 0.0019 17 C13 0.5436 -2.1084 1.8146 C.2 1 noname 0.0491 18 C14 2.1650 -1.0106 0.1779 C.2 1 noname 0.0642 19 N2 0.3437 -0.9924 2.5739 N.3 1 noname 0.0119 20 N3 3.4234 -1.2197 -0.3515 N.2 1 noname -0.2502 21 C15 1.7675 0.3497 0.2626 C.2 1 noname 0.0372 22 C16 -0.8763 -0.4631 2.8877 C.2 1 noname 0.0002 23 C17 4.3193 -0.2410 -0.6955 C.2 1 noname 0.0550 24 N4 0.6258 0.9722 0.5753 N.2 1 noname -0.2203 25 C18 2.7131 1.3348 -0.0127 C.2 1 noname 0.1148 26 C19 -0.9635 0.7158 3.6928 C.2 1 noname 0.0052 27 C20 -2.0962 -1.0402 2.3980 C.2 1 noname -0.0298 28 N5 3.9548 1.0539 -0.4859 N.2 1 noname -0.2293 29 C21 5.6202 -0.5759 -1.2673 C.3 1 noname 0.0663 30 C22 0.8964 2.2932 0.5845 C.2 1 noname -0.0476 31 N6 2.1771 2.5301 0.2423 N.3 1 noname 0.0020 32 N7 -2.2204 1.2310 3.9742 N.2 1 noname -0.2330 33 C23 -3.3805 -0.5081 2.6978 C.2 1 noname -0.0042 34 C24 -3.3888 0.6551 3.5063 C.2 1 noname 0.0110 35 N8 -4.5631 1.2148 3.8277 N.3 1 noname -0.1183 36 C25 -4.6961 1.8746 4.9864 C.2 1 noname 0.1329 37 O3 -5.7916 2.3967 5.2862 O.2 1 noname -0.2760 38 C26 -3.5615 1.9837 5.8987 C.3 1 noname 0.0099 39 H1 6.2010 -8.5165 3.9968 H 1 noname 0.0430 40 H2 7.2867 -8.8073 2.6165 H 1 noname 0.0430 41 H3 6.2064 -7.3926 2.6165 H 1 noname 0.0430 42 H4 3.2143 -9.8030 -0.0896 H 1 noname 0.0638 43 H5 4.2430 -6.7522 2.8977 H 1 noname 0.0638 44 H6 1.4516 -8.2628 -1.0559 H 1 noname 0.0626 45 H7 2.4980 -5.2270 1.9364 H 1 noname 0.0626 46 H8 1.1418 -5.5958 -1.2811 H 1 noname 0.0366 47 H9 -0.1460 -6.3123 -0.1011 H 1 noname 0.0366 48 H10 -0.8839 -5.1666 1.7934 H 1 noname 0.0842 49 H11 2.0064 -3.4354 -0.9704 H 1 noname 0.0634 50 H12 1.1624 -0.5215 2.9315 H 1 noname 0.1358 51 H13 -0.0801 1.2171 4.0883 H 1 noname 0.0857 52 H14 -2.0448 -1.9272 1.7665 H 1 noname 0.0641 53 H15 6.3338 -0.7595 -0.4640 H 1 noname 0.0312 54 H16 5.5273 -1.4709 -1.8824 H 1 noname 0.0312 55 H17 5.9709 0.2528 -1.8824 H 1 noname 0.0312 56 H18 0.1733 3.0691 0.8359 H 1 noname 0.1013 57 H19 2.6425 3.4248 0.1879 H 1 noname 0.1552 58 H20 -4.3006 -0.9633 2.3311 H 1 noname 0.0656 59 H21 -5.3481 1.1393 3.1965 H 1 noname 0.1386 60 H22 -3.9183 1.9494 6.9280 H 1 noname 0.0324 61 H23 -2.8743 1.1557 5.7245 H 1 noname 0.0324 62 H24 -3.0447 2.9275 5.7245 H 1 noname 0.0324 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 2 32 25 31 1 33 25 28 1 34 26 32 1 35 27 33 2 36 30 31 1 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 5 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 11 46 1 51 11 47 1 52 13 48 1 53 14 49 1 54 19 50 1 55 26 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 33 58 1 63 35 59 1 64 38 60 1 65 38 61 1 66 38 62 1 @SUBSTRUCTURE 1 noname 1