@MOLECULE 76962885 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.2302 -5.3930 2.0663 S.3 1 noname 0.0001 2 O1 -1.1518 -5.0543 3.1343 O.2 1 noname -0.2830 3 O2 2.0720 -8.2245 2.2929 O.2 1 noname -0.2709 4 N1 -0.7951 -3.0776 -1.5441 N.3 1 noname -0.1271 5 N2 -3.6462 -3.1675 -2.9581 N.3 1 noname -0.3265 6 N3 0.1951 -6.6302 1.7301 N.3 1 noname 0.0903 7 C1 -3.0766 -4.1209 -1.9974 C.3 1 noname 0.0173 8 C2 -1.5186 -4.2015 -2.1440 C.3 1 noname 0.0183 9 C3 -3.4621 -3.6649 -0.5593 C.3 1 noname -0.0355 10 C4 -2.6620 -2.4611 0.0310 C.3 1 noname -0.0385 11 C5 -1.5182 -1.9833 -0.9121 C.3 1 noname 0.0032 12 C6 0.5991 -3.0472 -1.5060 C.2 1 noname -0.0078 13 C7 1.4199 -2.9904 -2.7160 C.2 1 noname -0.0459 14 C8 1.2446 -3.1632 -0.2195 C.2 1 noname -0.0478 15 C9 2.8391 -3.1192 -2.5165 C.2 1 noname -0.0482 16 C10 0.9749 -2.7638 -4.0913 C.2 1 noname -0.0398 17 C11 2.6619 -3.1312 -0.1244 C.2 1 noname -0.0498 18 C12 0.4538 -3.5937 0.8232 C.2 1 noname 0.0117 19 C13 3.4718 -3.1611 -1.2743 C.2 1 noname -0.0845 20 C14 1.7992 -3.0730 -5.2590 C.2 1 noname -0.0465 21 C15 -0.3012 -2.1309 -4.3451 C.2 1 noname -0.0465 22 C16 0.7582 -4.5352 1.7325 C.2 1 noname 0.0778 23 C17 1.3951 -2.7629 -6.5867 C.2 1 noname -0.0570 24 C18 -0.7501 -1.8277 -5.6617 C.2 1 noname -0.0570 25 C19 0.1175 -2.1456 -6.7549 C.2 1 noname -0.0598 26 C20 -0.2271 -5.3356 2.3416 C.2 1 noname 0.0782 27 C21 1.5687 -7.1008 2.0777 C.2 1 noname 0.0946 28 H1 -3.5345 -5.0883 -2.2048 H 1 noname 0.0475 29 H2 -1.2565 -4.2807 -3.1991 H 1 noname 0.0450 30 H3 -1.1300 -5.1023 -1.6689 H 1 noname 0.0450 31 H4 -4.5291 -3.4455 -0.5214 H 1 noname 0.0283 32 H5 -3.2808 -4.4943 0.1243 H 1 noname 0.0283 33 H6 -3.3430 -1.6324 0.2250 H 1 noname 0.0280 34 H7 -2.2467 -2.7963 0.9814 H 1 noname 0.0280 35 H8 -1.9301 -1.3285 -1.6800 H 1 noname 0.0434 36 H9 -0.8207 -1.3262 -0.3926 H 1 noname 0.0434 37 H10 -3.4214 -3.4668 -3.9091 H 1 noname 0.1187 38 H11 -4.6611 -3.1330 -2.8428 H 1 noname 0.1187 39 H12 3.4274 -3.1849 -3.3471 H 1 noname 0.0629 40 H13 3.1005 -3.0858 0.7953 H 1 noname 0.0629 41 H14 -0.4334 -3.1635 0.9121 H 1 noname 0.0643 42 H15 4.4879 -3.2117 -1.2019 H 1 noname 0.0623 43 H16 2.7000 -3.5294 -5.1154 H 1 noname 0.0629 44 H17 -0.8995 -1.8938 -3.5538 H 1 noname 0.0629 45 H18 1.9928 -2.9726 -7.3862 H 1 noname 0.0622 46 H19 -1.6612 -1.3975 -5.8210 H 1 noname 0.0622 47 H20 -0.1914 -1.9203 -7.7005 H 1 noname 0.0622 48 H21 -0.3880 -7.1355 1.1422 H 1 noname 0.1413 @BOND 1 1 22 1 2 1 27 1 3 2 26 2 4 3 27 2 5 4 8 1 6 4 11 1 7 4 12 1 8 7 5 1 9 5 37 1 10 5 38 1 11 6 26 1 12 6 27 1 13 6 48 1 14 7 8 1 15 7 9 1 16 7 28 1 17 8 29 1 18 8 30 1 19 9 10 1 20 9 31 1 21 9 32 1 22 10 11 1 23 10 33 1 24 10 34 1 25 11 35 1 26 11 36 1 27 12 13 1 28 12 14 2 29 13 15 2 30 13 16 1 31 14 17 1 32 14 18 1 33 15 19 1 34 15 39 1 35 16 20 2 36 16 21 1 37 17 19 2 38 17 40 1 39 18 22 2 40 18 41 1 41 19 42 1 42 20 23 1 43 20 43 1 44 21 24 2 45 21 44 1 46 22 26 1 47 23 25 2 48 23 45 1 49 24 25 1 50 24 46 1 51 25 47 1 @SUBSTRUCTURE 1 noname 1