@MOLECULE 50394182 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 6.4317 12.5886 -1.8997 S 1 noname -0.1216 2 O1 7.7698 11.8900 -1.3999 O.2 1 noname -0.1996 3 O2 6.3172 14.0372 -1.2542 O.2 1 noname -0.1996 4 N1 6.4624 12.7265 -3.6259 N.3 1 noname -0.0106 5 C1 5.0699 11.6349 -1.4214 C.2 1 noname 0.0183 6 C2 5.2604 10.3491 -0.9289 C.2 1 noname 0.0165 7 C3 3.7852 12.1544 -1.5297 C.2 1 noname -0.0075 8 C4 4.1663 9.5828 -0.5446 C.2 1 noname -0.0050 9 C5 2.6910 11.3881 -1.1454 C.2 1 noname -0.0369 10 N2 4.3499 8.3433 -0.0698 N.3 1 noname 0.0324 11 C6 2.8815 10.1023 -0.6529 C.2 1 noname -0.0250 12 C7 3.1628 7.8006 0.2333 C.2 1 noname 0.0891 13 N3 2.5790 7.9162 1.4656 N.2 1 noname -0.2202 14 N4 2.4212 7.0801 -0.6578 N.2 1 noname -0.2331 15 C8 1.3449 7.3733 1.8384 C.2 1 noname 0.0290 16 C9 1.1992 6.4962 -0.4160 C.2 1 noname 0.0129 17 C10 0.8261 7.5743 3.1855 C.2 1 noname -0.0138 18 C11 0.6165 6.6274 0.8577 C.2 1 noname -0.0161 19 C12 -0.4220 7.0021 3.6288 C.2 1 noname -0.0077 20 C13 1.5917 8.3658 4.1118 C.2 1 noname -0.0326 21 C14 -0.8539 7.2490 4.9582 C.2 1 noname 0.0330 22 C15 1.1497 8.6417 5.4274 C.2 1 noname 0.0006 23 N5 -0.0478 8.0633 5.7393 N.2 1 noname -0.2562 24 N6 -1.8770 6.5808 5.5990 N.3 1 noname -0.0912 25 C16 -1.7991 5.1640 5.8730 C.3 1 noname 0.0397 26 C17 -2.7182 7.2260 6.5673 C.3 1 noname 0.0397 27 C18 -3.2184 4.4840 5.7780 C.3 1 noname 0.0628 28 C19 -1.3349 5.3321 7.3426 C.3 1 noname -0.0333 29 C20 -4.1882 6.6766 6.4807 C.3 1 noname 0.0628 30 C21 -1.9761 6.6803 7.8144 C.3 1 noname -0.0333 31 O3 -4.1990 5.2114 6.5975 O.3 1 noname -0.3780 32 H1 5.5968 12.7667 -4.1447 H 1 noname 0.1404 33 H2 7.3459 12.7667 -4.1137 H 1 noname 0.1404 34 H3 6.2679 9.9417 -0.8440 H 1 noname 0.0656 35 H4 3.6358 13.1626 -1.9159 H 1 noname 0.0639 36 H5 1.6836 11.7954 -1.2303 H 1 noname 0.0623 37 H6 5.2447 7.8884 0.0423 H 1 noname 0.1373 38 H7 2.0235 9.5014 -0.3516 H 1 noname 0.0639 39 H8 0.7046 5.9430 -1.2144 H 1 noname 0.0841 40 H9 -0.3508 6.1738 1.0740 H 1 noname 0.0661 41 H10 -1.0327 6.3894 2.9657 H 1 noname 0.0663 42 H11 2.5528 8.7761 3.8019 H 1 noname 0.0645 43 H12 1.6917 9.2547 6.1476 H 1 noname 0.0840 44 H13 -1.1593 4.6035 5.1914 H 1 noname 0.0495 45 H14 -2.7887 8.3072 6.4479 H 1 noname 0.0495 46 H15 -3.5686 4.5887 4.7511 H 1 noname 0.0583 47 H16 -3.1437 3.4951 6.2302 H 1 noname 0.0583 48 H17 -1.7831 4.5263 7.9240 H 1 noname 0.0284 49 H18 -0.2526 5.4608 7.3336 H 1 noname 0.0284 50 H19 -4.7300 7.0397 7.3541 H 1 noname 0.0583 51 H20 -4.5633 6.8890 5.4796 H 1 noname 0.0583 52 H21 -1.1671 7.3732 8.0457 H 1 noname 0.0284 53 H22 -2.7272 6.4480 8.5693 H 1 noname 0.0284 @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 24 26 1 29 25 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 30 1 35 29 31 1 36 4 32 1 37 4 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 16 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1