@MOLECULE 125373 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 0.1973 -0.1589 -6.2318 S 1 noname -0.0613 2 O1 0.6823 1.1968 -5.5573 O.2 1 noname -0.1932 3 O2 1.3759 -0.7650 -7.1103 O.2 1 noname -0.1932 4 N1 -0.2447 -1.2916 -4.9984 N.3 1 noname 0.0110 5 C1 -1.2266 0.1697 -7.2828 C.3 1 noname 0.0604 6 C2 -1.1971 -2.3196 -5.5745 C.3 1 noname 0.0290 7 C3 0.9829 -1.7520 -4.2818 C.3 1 noname 0.0290 8 C4 -0.6101 -3.7714 -5.7119 C.3 1 noname 0.0128 9 C5 0.7306 -3.1274 -3.6148 C.3 1 noname 0.0128 10 N2 0.3161 -4.1678 -4.6165 N.3 1 noname -0.2963 11 C6 1.4144 -4.9963 -5.1280 C.3 1 noname 0.0251 12 C7 2.1579 -5.6845 -4.0634 C.2 1 noname -0.0294 13 C8 1.7186 -6.9478 -3.6304 C.2 1 noname 0.0174 14 C9 3.1876 -5.0079 -3.3609 C.2 1 noname 0.0031 15 N3 2.3053 -7.4932 -2.5288 N.2 1 noname -0.2456 16 C10 3.7201 -5.5328 -2.1575 C.2 1 noname 0.0130 17 C11 3.2751 -6.8562 -1.8033 C.2 1 noname 0.0633 18 C12 4.5420 -4.6212 -1.4354 C.2 1 noname 0.0827 19 N4 3.7244 -7.6609 -0.8010 N.3 1 noname 0.0122 20 N5 5.6786 -4.1064 -2.0130 N.2 1 noname -0.2172 21 N6 4.1429 -4.1725 -0.2017 N.2 1 noname -0.2386 22 C13 4.6867 -7.3705 0.0855 C.2 1 noname -0.0153 23 C14 6.4166 -3.1661 -1.3645 C.2 1 noname 0.0964 24 C15 4.8729 -3.2298 0.4568 C.2 1 noname 0.0686 25 C16 6.0586 -7.3915 -0.2988 C.2 1 noname -0.0023 26 C17 4.2667 -6.8778 1.3476 C.2 1 noname 0.0038 27 N7 6.0044 -2.7400 -0.1329 N.2 1 noname -0.2274 28 N8 7.5276 -2.6664 -1.9227 N.3 1 noname -0.0771 29 C18 4.4537 -2.7506 1.7707 C.3 1 noname 0.0696 30 N9 6.9722 -6.7761 0.5134 N.2 1 noname -0.2453 31 C19 5.2443 -6.2236 2.1249 C.2 1 noname 0.0469 32 C20 6.5595 -6.1591 1.6579 C.2 1 noname 0.0531 33 N10 5.1504 -5.5227 3.2550 N.2 1 noname -0.2224 34 N11 7.2447 -5.3819 2.5067 N.3 1 noname -0.0129 35 C21 6.3788 -5.0020 3.4698 C.2 1 noname -0.0458 36 C22 8.6065 -5.0290 2.4124 C.3 1 noname -0.0524 37 H1 -2.0987 0.3710 -6.6607 H 1 noname 0.0440 38 H2 -1.0215 1.0358 -7.9121 H 1 noname 0.0440 39 H3 -1.4218 -0.6986 -7.9121 H 1 noname 0.0440 40 H4 -2.0082 -2.3855 -4.8493 H 1 noname 0.0458 41 H5 -1.3993 -1.9747 -6.5886 H 1 noname 0.0458 42 H6 1.7412 -1.9000 -5.0508 H 1 noname 0.0458 43 H7 1.1514 -1.0310 -3.4819 H 1 noname 0.0458 44 H8 -1.4508 -4.4597 -5.6243 H 1 noname 0.0444 45 H9 0.0074 -3.7769 -6.6101 H 1 noname 0.0444 46 H10 1.6875 -3.4655 -3.2172 H 1 noname 0.0444 47 H11 -0.1230 -3.0029 -2.9484 H 1 noname 0.0444 48 H12 0.9471 -5.7801 -5.7242 H 1 noname 0.0481 49 H13 2.1203 -4.3069 -5.5912 H 1 noname 0.0481 50 H14 0.9308 -7.4990 -4.1438 H 1 noname 0.0843 51 H15 3.5765 -4.0680 -3.7526 H 1 noname 0.0635 52 H16 3.2981 -8.5714 -0.7047 H 1 noname 0.1358 53 H17 6.4078 -7.8764 -1.2104 H 1 noname 0.0857 54 H18 3.2430 -6.9961 1.7028 H 1 noname 0.0664 55 H19 8.3051 -3.2758 -2.1331 H 1 noname 0.1273 56 H20 7.5875 -1.6803 -2.1331 H 1 noname 0.1273 57 H21 4.2468 -3.6020 2.4190 H 1 noname 0.0312 58 H22 5.2485 -2.1460 2.2075 H 1 noname 0.0312 59 H23 3.5528 -2.1460 1.6664 H 1 noname 0.0312 60 H24 6.6376 -4.3589 4.3110 H 1 noname 0.1016 61 H25 9.0240 -4.9208 3.4134 H 1 noname 0.0437 62 H26 9.1474 -5.8082 1.8754 H 1 noname 0.0437 63 H27 8.7009 -4.0852 1.8754 H 1 noname 0.0437 @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 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 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 33 1 36 31 32 1 37 32 34 1 38 33 35 2 39 34 36 1 40 34 35 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 13 50 1 55 14 51 1 56 19 52 1 57 25 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1