@MOLECULE 125260 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.1636 -5.3384 1.0669 O.3 1 noname -0.3915 2 C1 2.6554 -4.0518 1.3874 C.3 1 noname 0.0698 3 C2 1.5044 -3.7578 0.5386 C.2 1 noname -0.0279 4 C3 1.5067 -2.6442 -0.3282 C.2 1 noname 0.0161 5 C4 0.3538 -4.5812 0.5610 C.2 1 noname -0.0029 6 N1 0.4047 -2.3933 -1.0904 N.2 1 noname -0.2473 7 C5 -0.7896 -4.3377 -0.2570 C.2 1 noname 0.0058 8 C6 -0.7420 -3.1619 -1.0925 C.2 1 noname 0.0552 9 C7 -1.8555 -5.2981 -0.2219 C.2 1 noname 0.0642 10 N2 -1.7822 -2.7692 -1.8982 N.3 1 noname 0.0123 11 N3 -1.5753 -6.6442 -0.0657 N.2 1 noname -0.2500 12 C8 -3.2232 -4.9699 -0.3988 C.2 1 noname 0.0373 13 C9 -2.1436 -1.5105 -2.2804 C.2 1 noname 0.0023 14 C10 -2.4917 -7.6577 -0.1469 C.2 1 noname 0.0550 15 N4 -3.8951 -3.8164 -0.5148 N.2 1 noname -0.2203 16 C11 -4.1498 -6.0058 -0.4889 C.2 1 noname 0.1148 17 C12 -3.2606 -1.2791 -3.1290 C.2 1 noname 0.0043 18 C13 -1.4282 -0.3610 -1.8226 C.2 1 noname -0.0397 19 N5 -3.7892 -7.3151 -0.3859 N.2 1 noname -0.2291 20 C14 -2.0944 -9.0531 0.0164 C.3 1 noname 0.0663 21 C15 -5.1941 -4.1295 -0.6824 C.2 1 noname -0.0476 22 N6 -5.3616 -5.4678 -0.6702 N.3 1 noname 0.0020 23 C16 -3.6371 0.0193 -3.5136 C.2 1 noname -0.0590 24 C17 -4.1623 -2.1415 -3.7365 C.2 1 noname 0.0271 25 C18 -1.7906 0.9535 -2.2034 C.2 1 noname -0.0466 26 N7 -4.7064 -0.0922 -4.3063 N.3 1 noname -0.0266 27 C19 -2.9080 1.1475 -3.0572 C.2 1 noname -0.0486 28 N8 -4.9992 -1.3505 -4.4257 N.2 1 noname -0.3151 29 H1 3.3532 -5.8183 1.8764 H 1 noname 0.2105 30 H2 2.2931 -4.1130 2.4136 H 1 noname 0.0615 31 H3 3.4389 -3.3400 1.1276 H 1 noname 0.0615 32 H4 2.3633 -1.9751 -0.4093 H 1 noname 0.0843 33 H5 0.3480 -5.4375 1.2354 H 1 noname 0.0635 34 H6 -2.3638 -3.5110 -2.2610 H 1 noname 0.1357 35 H7 -0.5742 -0.4918 -1.1581 H 1 noname 0.0639 36 H8 -2.0270 -9.2899 1.0782 H 1 noname 0.0312 37 H9 -2.8357 -9.6993 -0.4536 H 1 noname 0.0312 38 H10 -1.1238 -9.2119 -0.4536 H 1 noname 0.0312 39 H11 -5.9964 -3.4028 -0.8099 H 1 noname 0.1013 40 H12 -6.2304 -5.9718 -0.7766 H 1 noname 0.1552 41 H13 -4.2050 -3.2293 -3.6828 H 1 noname 0.0863 42 H14 -1.2157 1.8067 -1.8434 H 1 noname 0.0623 43 H15 -5.2156 0.6600 -4.7478 H 1 noname 0.1754 44 H16 -3.2031 2.1524 -3.3591 H 1 noname 0.0643 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 2 22 16 22 1 23 16 19 1 24 17 23 1 25 17 24 1 26 18 25 2 27 21 22 1 28 23 26 1 29 23 27 2 30 24 28 2 31 25 27 1 32 26 28 1 33 1 29 1 34 2 30 1 35 2 31 1 36 4 32 1 37 5 33 1 38 10 34 1 39 18 35 1 40 20 36 1 41 20 37 1 42 20 38 1 43 21 39 1 44 22 40 1 45 24 41 1 46 25 42 1 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1