@MOLECULE 50394175 55 58 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 0.0890 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 0.0128 17 C10 14.6693 2.7228 -8.5122 C.2 1 noname -0.0078 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 0.0068 20 C13 15.6444 2.9395 -9.5606 C.2 1 noname -0.0061 21 C14 15.7952 0.6620 -7.8294 C.2 1 noname 0.0237 22 C15 16.6932 2.0153 -9.7131 C.2 1 noname 0.0070 23 N5 16.6945 0.9421 -8.8397 N.2 1 noname -0.2392 24 C16 15.9265 -0.4700 -7.0335 C.2 1 noname -0.0295 25 C17 16.9810 -1.3503 -7.2458 C.2 1 noname -0.0260 26 C18 15.0034 -0.7216 -6.0252 C.2 1 noname -0.0260 27 C19 17.1124 -2.4823 -6.4499 C.2 1 noname -0.0265 28 C20 15.1347 -1.8535 -5.2293 C.2 1 noname -0.0265 29 C21 16.1892 -2.7339 -5.4416 C.2 1 noname -0.0119 30 N6 16.3159 -3.8252 -4.6744 N.3 1 noname -0.1358 31 C22 16.8784 -4.9340 -5.1741 C.2 1 noname 0.0374 32 O3 16.9965 -5.9520 -4.4584 O.2 1 noname -0.2749 33 N7 17.3142 -4.9515 -6.4411 N.3 1 noname -0.0607 34 C23 17.9061 -6.1183 -6.9669 C.3 1 noname -0.0076 35 H1 5.9866 4.1281 -4.0003 H 1 noname 0.1404 36 H2 5.5793 2.4269 -4.0003 H 1 noname 0.1404 37 H3 8.1428 2.8893 -5.6331 H 1 noname 0.0656 38 H4 10.1430 3.8897 -1.9658 H 1 noname 0.0639 39 H5 12.1335 4.6221 -3.2512 H 1 noname 0.0623 40 H6 9.3664 3.2697 -7.7323 H 1 noname 0.1373 41 H7 12.1285 4.4881 -5.7276 H 1 noname 0.0639 42 H8 12.7364 6.9700 -8.6624 H 1 noname 0.0841 43 H9 14.7402 5.4723 -9.0096 H 1 noname 0.0661 44 H10 13.9962 1.4120 -6.8562 H 1 noname 0.0652 45 H11 15.5891 3.7957 -10.2329 H 1 noname 0.0645 46 H12 17.4679 2.1255 -10.4719 H 1 noname 0.0839 47 H13 17.7049 -1.1530 -8.0365 H 1 noname 0.0630 48 H14 14.1765 -0.0312 -5.8587 H 1 noname 0.0630 49 H15 17.9393 -3.1727 -6.6165 H 1 noname 0.0639 50 H16 14.4108 -2.0508 -4.4386 H 1 noname 0.0639 51 H17 15.9873 -3.8119 -3.7194 H 1 noname 0.1384 52 H18 17.1997 -4.1082 -6.9850 H 1 noname 0.1320 53 H19 18.2320 -6.7607 -6.1489 H 1 noname 0.0397 54 H20 17.1782 -6.6507 -7.5792 H 1 noname 0.0397 55 H21 18.7656 -5.8454 -7.5792 H 1 noname 0.0397 @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 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 4 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 22 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 30 51 1 55 33 52 1 56 34 53 1 57 34 54 1 58 34 55 1 @SUBSTRUCTURE 1 noname 1