@MOLECULE 50394183 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 7.6341 2.8343 -2.8251 S 1 noname -0.1216 2 O1 7.5817 3.6131 -1.4399 O.2 1 noname -0.1996 3 O2 7.7261 1.2708 -2.5508 O.2 1 noname -0.1996 4 N1 6.2008 3.1774 -3.7350 N.3 1 noname -0.0106 5 C1 9.0225 3.3452 -3.7217 C.2 1 noname 0.0183 6 C2 9.0198 3.2701 -5.1097 C.2 1 noname 0.0165 7 C3 10.1409 3.8308 -3.0542 C.2 1 noname -0.0075 8 C4 10.1354 3.6806 -5.8301 C.2 1 noname -0.0050 9 C5 11.2565 4.2413 -3.7747 C.2 1 noname -0.0369 10 N2 10.1327 3.6081 -7.1682 N.3 1 noname 0.0324 11 C6 11.2537 4.1662 -5.1626 C.2 1 noname -0.0250 12 C7 11.3041 4.0542 -7.6420 C.2 1 noname 0.0891 13 N3 12.3757 3.2309 -7.8447 N.2 1 noname -0.2202 14 N4 11.5166 5.3678 -7.9589 N.2 1 noname -0.2331 15 C8 13.5959 3.6739 -8.3283 C.2 1 noname 0.0290 16 C9 12.6879 5.9037 -8.4418 C.2 1 noname 0.0129 17 C10 14.6693 2.7228 -8.5122 C.2 1 noname -0.0146 18 C11 13.7971 5.0690 -8.6410 C.2 1 noname -0.0161 19 C12 14.7340 1.5794 -7.6409 C.2 1 noname -0.0105 20 C13 15.6444 2.9395 -9.5606 C.2 1 noname -0.0344 21 C14 15.7952 0.6620 -7.8294 C.2 1 noname 0.0311 22 C15 16.6932 2.0153 -9.7131 C.2 1 noname -0.0002 23 N5 16.6945 0.9421 -8.8397 N.2 1 noname -0.2590 24 N6 15.9218 -0.4292 -7.0621 N.3 1 noname -0.1084 25 C16 15.8647 -1.5822 -7.8717 C.3 1 noname 0.0036 26 C17 16.0093 -2.8282 -6.9956 C.3 1 noname -0.0168 27 C18 15.9473 -4.0793 -7.8741 C.3 1 noname 0.0444 28 O3 16.0815 -5.2358 -7.0610 O.3 1 noname -0.3962 29 H1 5.9866 4.1281 -4.0003 H 1 noname 0.1404 30 H2 5.5793 2.4269 -4.0003 H 1 noname 0.1404 31 H3 8.1428 2.8893 -5.6331 H 1 noname 0.0656 32 H4 10.1430 3.8897 -1.9658 H 1 noname 0.0639 33 H5 12.1335 4.6221 -3.2512 H 1 noname 0.0623 34 H6 9.3664 3.2697 -7.7323 H 1 noname 0.1373 35 H7 12.1285 4.4881 -5.7276 H 1 noname 0.0639 36 H8 12.7364 6.9700 -8.6624 H 1 noname 0.0841 37 H9 14.7402 5.4723 -9.0096 H 1 noname 0.0661 38 H10 13.9962 1.4120 -6.8562 H 1 noname 0.0663 39 H11 15.5891 3.7957 -10.2329 H 1 noname 0.0645 40 H12 17.4679 2.1255 -10.4719 H 1 noname 0.0840 41 H13 16.0386 -0.3900 -6.0596 H 1 noname 0.1296 42 H14 14.8631 -1.5835 -8.3016 H 1 noname 0.0433 43 H15 16.7370 -1.5213 -8.5224 H 1 noname 0.0433 44 H16 17.0100 -2.7955 -6.5648 H 1 noname 0.0303 45 H17 15.1360 -2.8577 -6.3440 H 1 noname 0.0303 46 H18 14.9476 -4.1407 -8.3043 H 1 noname 0.0563 47 H19 16.8216 -4.0785 -8.5250 H 1 noname 0.0563 48 H20 16.0520 -4.9816 -6.1358 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 4 29 1 32 4 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 22 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1