@MOLECULE 136775 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.5570 0.0687 -0.0190 O.3 1 noname -0.3546 2 C1 1.9651 1.3675 -0.0124 C.2 1 noname 0.1318 3 C2 0.2105 0.0746 0.0620 C.2 1 noname 0.0272 4 N1 0.9077 2.1997 0.0714 N.2 1 noname -0.2007 5 N2 3.2431 1.7646 -0.0799 N.3 1 noname -0.0643 6 C3 -0.1746 1.4195 0.1164 C.2 1 noname 0.0438 7 C4 -0.6978 -1.0160 0.0898 C.2 1 noname 0.0022 8 C5 -1.5344 1.7808 0.1968 C.2 1 noname 0.0109 9 C6 -2.0652 -0.6328 0.1661 C.2 1 noname -0.0264 10 C7 -2.5306 0.7453 0.2134 C.2 1 noname -0.0205 11 C8 -3.9535 1.1225 0.2622 C.2 1 noname -0.0269 12 C9 -4.9456 0.0944 0.3144 C.2 1 noname 0.0069 13 C10 -4.4259 2.4944 0.2541 C.2 1 noname -0.0360 14 C11 -6.3024 0.4501 0.3528 C.2 1 noname 0.0591 15 C12 -5.7991 2.8722 0.2855 C.2 1 noname -0.0091 16 N3 -7.2242 -0.5239 0.3891 N.2 1 noname -0.2423 17 C13 -6.7407 1.8076 0.3300 C.2 1 noname 0.0169 18 C14 -8.5584 -0.2972 0.3764 C.2 1 noname 0.0495 19 N4 -8.0958 2.0361 0.3534 N.2 1 noname -0.2344 20 N5 -9.2961 -1.4264 0.2644 N.3 1 noname -0.0910 21 C15 -9.0396 1.0420 0.3731 C.2 1 noname 0.0115 22 C16 -9.8500 -2.0844 1.4364 C.3 1 noname 0.0063 23 C17 -9.3155 -2.0508 -1.0374 C.3 1 noname 0.0063 24 C18 -9.7236 -3.6476 1.4643 C.3 1 noname -0.0208 25 C19 -8.4504 -3.3395 -0.9117 C.3 1 noname -0.0208 26 C20 -8.8632 -4.2628 0.3000 C.3 1 noname -0.0471 27 N6 -9.2938 -5.5502 -0.1771 N.3 1 noname -0.0436 28 C21 -8.5885 -6.6663 0.0691 C.2 1 noname -0.0482 29 C22 -10.2174 -5.7942 -1.1389 C.2 1 noname -0.0708 30 N7 -8.8936 -7.5225 -0.9176 N.2 1 noname -0.2421 31 C23 -9.8612 -7.0112 -1.6949 C.2 1 noname 0.0082 32 H1 3.9843 1.0789 -0.1053 H 1 noname 0.1278 33 H2 3.4653 2.7495 -0.1053 H 1 noname 0.1278 34 H3 -0.3738 -2.0561 0.0555 H 1 noname 0.0651 35 H4 -1.8089 2.8346 0.2450 H 1 noname 0.0652 36 H5 -2.7972 -1.4401 0.1897 H 1 noname 0.0630 37 H6 -4.6678 -0.9595 0.3249 H 1 noname 0.0652 38 H7 -3.6942 3.3017 0.2220 H 1 noname 0.0629 39 H8 -6.1116 3.9164 0.2759 H 1 noname 0.0646 40 H9 -10.0989 1.2987 0.3853 H 1 noname 0.0873 41 H10 -9.2465 -1.7028 2.2600 H 1 noname 0.0435 42 H11 -10.9140 -1.8531 1.3875 H 1 noname 0.0435 43 H12 -10.3499 -2.3414 -1.2211 H 1 noname 0.0435 44 H13 -8.8151 -1.3592 -1.7152 H 1 noname 0.0435 45 H14 -9.1855 -3.8810 2.3830 H 1 noname 0.0299 46 H15 -10.7350 -4.0253 1.3141 H 1 noname 0.0299 47 H16 -8.6505 -3.9167 -1.8144 H 1 noname 0.0299 48 H17 -7.4387 -2.9943 -0.6987 H 1 noname 0.0299 49 H18 -7.9544 -4.5228 0.8428 H 1 noname 0.0510 50 H19 -7.9065 -6.8416 0.9012 H 1 noname 0.1015 51 H20 -11.0586 -5.1545 -1.4057 H 1 noname 0.0808 52 H21 -10.2705 -7.4838 -2.5877 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 26 1 31 26 27 1 32 27 28 1 33 27 29 1 34 28 30 2 35 29 31 2 36 30 31 1 37 5 32 1 38 5 33 1 39 7 34 1 40 8 35 1 41 9 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 21 40 1 46 22 41 1 47 22 42 1 48 23 43 1 49 23 44 1 50 24 45 1 51 24 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 28 50 1 56 29 51 1 57 31 52 1 @SUBSTRUCTURE 1 noname 1