@MOLECULE 50194895 47 48 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2579 -1.4386 -0.7453 S 1 noname -0.0324 2 O1 -0.4076 -2.8225 0.0230 O.2 1 noname -0.1968 3 O2 -0.2162 -1.7042 -2.3124 O.2 1 noname -0.1968 4 C1 1.2072 -0.6613 -0.2530 C.2 1 noname 0.0134 5 C2 -1.6598 -0.3798 -0.3533 C.3 1 noname 0.0505 6 C3 1.2608 0.7655 -0.2835 C.2 1 noname 0.0143 7 C4 2.3015 -1.4791 0.1631 C.2 1 noname 0.0143 8 C5 2.4675 1.4095 0.1332 C.2 1 noname -0.0288 9 C6 3.5094 -0.8376 0.5804 C.2 1 noname -0.0288 10 C7 3.5726 0.5997 0.5723 C.2 1 noname -0.0140 11 C8 4.7945 1.2536 1.0111 C.3 1 noname 0.0282 12 N1 5.5854 1.3809 -0.1920 N.3 1 noname -0.0653 13 C9 6.8560 2.0286 0.1019 C.2 1 noname 0.0418 14 O3 7.2156 2.4204 1.2332 O.2 1 noname -0.2850 15 C10 7.6560 2.1545 -1.1291 C.2 1 noname 0.0435 16 N2 8.8985 2.7555 -1.0044 N.2 1 noname -0.2579 17 C11 7.2195 1.6951 -2.4211 C.2 1 noname -0.0229 18 C12 9.7811 2.9589 -2.0391 C.2 1 noname 0.0694 19 C13 8.1056 1.8887 -3.5127 C.2 1 noname 0.0302 20 N3 10.9693 3.5479 -1.8475 N.3 1 noname -0.0958 21 C14 9.3657 2.5106 -3.3238 C.2 1 noname 0.0055 22 N4 7.7469 1.4788 -4.7370 N.3 1 noname -0.1404 23 C15 10.7727 4.8477 -1.3376 C.3 1 noname 0.0138 24 C16 10.1510 2.6732 -4.3368 C.1 1 noname 0.0747 25 C17 12.1294 5.5203 -1.1188 C.3 1 noname 0.0054 26 N5 10.8488 2.8176 -5.2369 N.1 1 noname -0.1793 27 N6 11.9256 6.8681 -0.5901 N.3 1 noname -0.3291 28 H1 -1.7642 -0.3010 0.7289 H 1 noname 0.0430 29 H2 -1.4957 0.6115 -0.7756 H 1 noname 0.0430 30 H3 -2.5684 -0.8089 -0.7756 H 1 noname 0.0430 31 H4 0.4020 1.3484 -0.6165 H 1 noname 0.0638 32 H5 2.2169 -2.5658 0.1623 H 1 noname 0.0638 33 H6 2.5434 2.4968 0.1165 H 1 noname 0.0626 34 H7 4.3654 -1.4327 0.8984 H 1 noname 0.0626 35 H8 4.5360 2.2579 1.3469 H 1 noname 0.0483 36 H9 5.3175 0.5723 1.6823 H 1 noname 0.0483 37 H10 5.2928 1.0636 -1.1051 H 1 noname 0.1317 38 H11 6.2510 1.2169 -2.5677 H 1 noname 0.0664 39 H12 11.8497 3.0961 -2.0498 H 1 noname 0.1297 40 H13 6.7723 1.3243 -4.9525 H 1 noname 0.1243 41 H14 8.4511 1.3243 -5.4444 H 1 noname 0.1243 42 H15 10.2477 5.3898 -2.1241 H 1 noname 0.0445 43 H16 10.3020 4.7078 -0.3645 H 1 noname 0.0445 44 H17 12.6487 4.9664 -0.3367 H 1 noname 0.0438 45 H18 12.5944 5.6484 -2.0963 H 1 noname 0.0438 46 H19 12.7200 7.4644 -0.4075 H 1 noname 0.1184 47 H20 10.9903 7.2028 -0.4075 H 1 noname 0.1184 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 20 23 1 25 21 24 1 26 23 25 1 27 24 26 3 28 25 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 17 38 1 40 20 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 25 44 1 46 25 45 1 47 27 46 1 48 27 47 1 @SUBSTRUCTURE 1 noname 1