@MOLECULE 125464 63 66 1 SMALL USER_CHARGES @ATOM 1 S1 7.5614 -1.9128 1.0377 S 1 noname -0.0612 2 O1 8.8146 -1.5398 1.9424 O.2 1 noname -0.1932 3 O2 6.6620 -2.9840 1.7939 O.2 1 noname -0.1932 4 N1 6.6265 -0.4876 0.7305 N.3 1 noname 0.0112 5 C1 8.1327 -2.6037 -0.5232 C.3 1 noname 0.0604 6 C2 5.3232 -0.8717 0.1000 C.3 1 noname 0.0316 7 C3 7.5003 0.5585 0.1108 C.3 1 noname 0.0290 8 C4 5.1904 -0.5269 -1.3947 C.3 1 noname 0.0213 9 C5 6.6869 1.5615 -0.7244 C.3 1 noname 0.0131 10 N2 5.8368 0.8172 -1.7261 N.3 1 noname -0.2936 11 C6 5.6256 -1.8549 -2.0824 C.3 1 noname -0.0482 12 C7 6.3202 0.9295 -3.1197 C.3 1 noname 0.0253 13 C8 6.5884 2.2830 -3.5521 C.2 1 noname -0.0290 14 C9 7.9109 2.6838 -3.7929 C.2 1 noname 0.0174 15 C10 5.5111 3.1581 -3.7475 C.2 1 noname 0.0032 16 N3 8.1315 3.9513 -4.2235 N.2 1 noname -0.2452 17 C11 5.7103 4.4908 -4.1364 C.2 1 noname 0.0135 18 C12 7.0934 4.8359 -4.3755 C.2 1 noname 0.0634 19 C13 4.6009 5.3986 -4.1642 C.2 1 noname 0.0827 20 N4 7.5052 6.1076 -4.4842 N.3 1 noname 0.0204 21 N5 4.8071 6.7088 -4.4881 N.2 1 noname -0.2172 22 N6 3.3163 4.9710 -3.8834 N.2 1 noname -0.2385 23 C14 7.7564 6.8381 -3.3536 C.2 1 noname 0.0201 24 C15 3.7646 7.5702 -4.6144 C.2 1 noname 0.0964 25 C16 2.2598 5.8144 -4.0094 C.2 1 noname 0.0686 26 C17 8.1899 8.1801 -3.4962 C.2 1 noname 0.0265 27 C18 7.6188 6.3902 -2.0032 C.2 1 noname 0.0265 28 N7 2.5041 7.1032 -4.3921 N.2 1 noname -0.2274 29 N8 3.9712 8.8510 -4.9501 N.3 1 noname -0.0771 30 C19 0.8993 5.3567 -3.7430 C.3 1 noname 0.0696 31 N9 8.4488 8.9567 -2.4074 N.2 1 noname -0.1934 32 N10 7.8880 7.2014 -0.9470 N.2 1 noname -0.1934 33 C20 8.3034 8.4834 -1.1266 C.2 1 noname 0.0923 34 O3 8.5678 9.2759 -0.0662 O.3 1 noname -0.2143 35 C21 9.9337 9.1401 0.2974 C.3 1 noname 0.0456 36 H1 8.1124 -3.6921 -0.4678 H 1 noname 0.0440 37 H2 7.4800 -2.2687 -1.3293 H 1 noname 0.0440 38 H3 9.1515 -2.2687 -0.7176 H 1 noname 0.0440 39 H4 5.2893 -1.9594 0.1630 H 1 noname 0.0461 40 H5 4.5730 -0.2723 0.6158 H 1 noname 0.0461 41 H6 7.9293 1.1172 0.9426 H 1 noname 0.0458 42 H7 8.1521 0.0275 -0.5829 H 1 noname 0.0458 43 H8 4.2063 -0.2603 -1.7802 H 1 noname 0.0478 44 H9 5.9962 2.0587 -0.0434 H 1 noname 0.0444 45 H10 7.4003 2.1491 -1.3022 H 1 noname 0.0444 46 H11 5.8684 -2.5959 -1.3208 H 1 noname 0.0247 47 H12 4.8107 -2.2262 -2.7039 H 1 noname 0.0247 48 H13 6.5022 -1.6720 -2.7039 H 1 noname 0.0247 49 H14 7.2848 0.4227 -3.1479 H 1 noname 0.0481 50 H15 5.5036 0.5824 -3.7528 H 1 noname 0.0481 51 H16 8.7599 2.0160 -3.6467 H 1 noname 0.0843 52 H17 4.4953 2.7940 -3.5934 H 1 noname 0.0635 53 H18 7.6244 6.5091 -5.4032 H 1 noname 0.1358 54 H19 8.3292 8.6312 -4.4786 H 1 noname 0.0858 55 H20 7.2917 5.3777 -1.7666 H 1 noname 0.0858 56 H21 4.9126 9.1943 -5.0766 H 1 noname 0.1273 57 H22 3.1855 9.4729 -5.0766 H 1 noname 0.1273 58 H23 0.7384 5.3025 -2.6663 H 1 noname 0.0312 59 H24 0.1880 6.0564 -4.1819 H 1 noname 0.0312 60 H25 0.7556 4.3693 -4.1819 H 1 noname 0.0312 61 H26 10.0214 9.1314 1.3838 H 1 noname 0.0536 62 H27 10.3260 8.2067 -0.1063 H 1 noname 0.0536 63 H28 10.5022 9.9779 -0.1063 H 1 noname 0.0536 @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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 11 48 1 52 12 49 1 53 12 50 1 54 14 51 1 55 15 52 1 56 20 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1