@MOLECULE 50341063 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1541 5.3930 -3.8291 O.3 1 noname -0.2855 2 C1 0.2453 4.6709 -2.7608 C.2 1 noname -0.0033 3 C2 0.0105 3.3015 -2.7203 C.2 1 noname -0.0286 4 C3 0.8915 5.2968 -1.7011 C.2 1 noname -0.0528 5 C4 0.4218 2.5580 -1.6203 C.2 1 noname -0.0217 6 C5 1.3029 4.5533 -0.6011 C.2 1 noname -0.0534 7 N1 0.1954 1.2378 -1.5813 N.3 1 noname 0.0147 8 C6 1.0680 3.1839 -0.5607 C.2 1 noname -0.0679 9 C7 0.6749 0.7360 -0.4351 C.2 1 noname 0.0107 10 N2 1.9689 0.7987 -0.0541 N.2 1 noname -0.2338 11 N3 -0.0720 0.0996 0.4943 N.3 1 noname -0.0012 12 C8 2.0543 0.1856 1.1428 C.2 1 noname 0.0067 13 C9 -1.3834 -0.1659 0.4200 C.2 1 noname 0.1145 14 C10 0.7538 -0.2163 1.5083 C.2 1 noname -0.0681 15 C11 3.1846 -0.0269 1.9886 C.2 1 noname -0.0099 16 N4 -1.9600 -0.3654 -0.7730 N.2 1 noname -0.1870 17 N5 -2.1181 -0.2319 1.5387 N.2 1 noname -0.2095 18 C12 0.4724 -0.8122 2.7783 C.2 1 noname -0.0358 19 C13 2.9248 -0.6562 3.2411 C.2 1 noname -0.0437 20 C14 -3.2714 -0.6309 -0.8473 C.2 1 noname 0.1049 21 C15 -3.4294 -0.4973 1.4644 C.2 1 noname 0.0757 22 C16 1.5913 -1.0231 3.6363 C.2 1 noname -0.0472 23 N6 -4.0061 -0.6969 0.2714 N.2 1 noname -0.2171 24 N7 -3.8480 -0.8304 -2.0403 N.3 1 noname -0.1854 25 C17 -4.2299 -0.5692 2.6833 C.3 1 noname 0.0707 26 C18 -4.3084 0.4003 -2.5516 C.3 1 noname 0.0906 27 C19 -4.8945 0.1975 -3.7642 C.1 1 noname 0.0717 28 N8 -5.3885 0.0266 -4.7862 N.1 1 noname -0.1903 29 H1 -0.4184 4.7995 -4.5359 H 1 noname 0.2181 30 H2 -0.4962 2.8107 -3.5513 H 1 noname 0.0666 31 H3 1.0757 6.3707 -1.7328 H 1 noname 0.0650 32 H4 1.8096 5.0441 0.2298 H 1 noname 0.0624 33 H5 -0.2653 0.7036 -2.3041 H 1 noname 0.1370 34 H6 1.3906 2.6008 0.3019 H 1 noname 0.0639 35 H7 4.1900 0.2745 1.6944 H 1 noname 0.0645 36 H8 -0.5387 -1.0902 3.0758 H 1 noname 0.0643 37 H9 3.7616 -0.8607 3.9090 H 1 noname 0.0623 38 H10 1.4237 -1.4740 4.6144 H 1 noname 0.0623 39 H11 -3.9220 -1.7397 -2.4737 H 1 noname 0.1323 40 H12 -4.4013 -1.6135 2.9443 H 1 noname 0.0312 41 H13 -3.6990 -0.0739 3.4963 H 1 noname 0.0312 42 H14 -5.1869 -0.0739 2.5192 H 1 noname 0.0312 43 H15 -5.0977 0.7536 -1.8880 H 1 noname 0.0594 44 H16 -3.4334 1.0232 -2.7376 H 1 noname 0.0594 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 2 17 13 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 21 23 1 29 24 26 1 30 26 27 1 31 27 28 3 32 1 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 15 35 1 39 18 36 1 40 19 37 1 41 22 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 @SUBSTRUCTURE 1 noname 1