@MOLECULE 125492 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 5.7432 -3.7370 -0.4410 S 1 noname -0.0796 2 O1 5.7447 -2.8146 0.8541 O.2 1 noname -0.1995 3 O2 7.2338 -4.1706 -0.7846 O.2 1 noname -0.1995 4 C1 4.7865 -5.1473 -0.1433 C.2 1 noname 0.0469 5 C2 5.0763 -2.8586 -1.7739 C.2 1 noname 0.0147 6 C3 5.0551 -6.4004 -0.7727 C.2 1 noname 0.0417 7 C4 3.6679 -5.1410 0.7526 C.2 1 noname 0.0321 8 C5 4.0419 -1.9545 -1.5626 C.2 1 noname 0.0109 9 C6 5.5749 -3.0570 -3.0561 C.2 1 noname 0.0109 10 N1 4.2814 -7.5128 -0.5226 N.2 1 noname -0.2336 11 C7 2.8581 -6.3007 1.0158 C.2 1 noname 0.0269 12 C8 3.5061 -1.2487 -2.6335 C.2 1 noname -0.0373 13 C9 5.0391 -2.3512 -4.1271 C.2 1 noname -0.0373 14 C10 3.2165 -7.4850 0.3375 C.2 1 noname 0.0262 15 N2 1.7999 -6.2338 1.8836 N.3 1 noname 0.0181 16 C11 4.0047 -1.4471 -3.9158 C.2 1 noname -0.0288 17 C12 0.7546 -6.9169 2.4927 C.2 1 noname 0.0637 18 N3 0.1855 -5.9424 3.2700 N.2 1 noname -0.2440 19 C13 0.1565 -8.2483 2.5300 C.2 1 noname 0.0147 20 C14 -0.8997 -6.1157 4.0798 C.2 1 noname 0.0221 21 C15 0.4895 -9.4672 1.8605 C.2 1 noname 0.0827 22 C16 -0.9822 -8.3978 3.3904 C.2 1 noname 0.0078 23 C17 -1.5294 -7.3704 4.1677 C.2 1 noname -0.0223 24 N4 -0.2449 -10.6171 2.0668 N.2 1 noname -0.2171 25 N5 1.5328 -9.5475 1.0003 N.2 1 noname -0.2385 26 C18 -2.6916 -7.5893 5.0239 C.3 1 noname 0.0856 27 C19 0.0485 -11.7833 1.4463 C.2 1 noname 0.0964 28 C20 1.8605 -10.7002 0.3569 C.2 1 noname 0.0686 29 O3 -3.7914 -8.0103 4.2305 O.3 1 noname -0.3856 30 C21 -2.3666 -8.6684 6.0587 C.3 1 noname -0.0320 31 C22 -3.0494 -6.2861 5.7411 C.3 1 noname -0.0320 32 N6 1.1070 -11.8049 0.5934 N.2 1 noname -0.2273 33 N7 -0.6826 -12.8846 1.6661 N.3 1 noname -0.0771 34 C23 2.9926 -10.7485 -0.5637 C.3 1 noname 0.0696 35 H1 5.8838 -6.5123 -1.4719 H 1 noname 0.0856 36 H2 3.4208 -4.2079 1.2588 H 1 noname 0.0656 37 H3 3.6509 -1.7989 -0.5571 H 1 noname 0.0639 38 H4 6.3860 -3.7660 -3.2218 H 1 noname 0.0639 39 H5 2.6949 -0.5397 -2.4678 H 1 noname 0.0623 40 H6 5.4301 -2.5068 -5.1326 H 1 noname 0.0623 41 H7 2.6533 -8.4069 0.4824 H 1 noname 0.0856 42 H8 1.7833 -5.2791 2.2128 H 1 noname 0.1358 43 H9 3.5845 -0.8936 -4.7556 H 1 noname 0.0622 44 H10 -1.2602 -5.2602 4.6510 H 1 noname 0.0843 45 H11 -1.4708 -9.3698 3.4591 H 1 noname 0.0635 46 H12 -4.5116 -8.2860 4.8023 H 1 noname 0.2112 47 H13 -2.4899 -8.2591 7.0614 H 1 noname 0.0263 48 H14 -3.0414 -9.5141 5.9260 H 1 noname 0.0263 49 H15 -1.3371 -9.0008 5.9260 H 1 noname 0.0263 50 H16 -3.0069 -6.4412 6.8192 H 1 noname 0.0263 51 H17 -2.3400 -5.5087 5.4576 H 1 noname 0.0263 52 H18 -4.0564 -5.9800 5.4576 H 1 noname 0.0263 53 H19 -1.6869 -12.8157 1.7489 H 1 noname 0.1273 54 H20 -0.2295 -13.7834 1.7489 H 1 noname 0.1273 55 H21 3.9218 -10.7882 0.0048 H 1 noname 0.0312 56 H22 2.9127 -11.6359 -1.1916 H 1 noname 0.0312 57 H23 2.9886 -9.8576 -1.1916 H 1 noname 0.0312 @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 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 15 1 15 11 14 1 16 12 16 2 17 13 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 2 26 21 25 1 27 22 23 1 28 23 26 1 29 24 27 1 30 25 28 2 31 26 29 1 32 26 30 1 33 26 31 1 34 27 32 2 35 27 33 1 36 28 34 1 37 28 32 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 20 44 1 48 22 45 1 49 29 46 1 50 30 47 1 51 30 48 1 52 30 49 1 53 31 50 1 54 31 51 1 55 31 52 1 56 33 53 1 57 33 54 1 58 34 55 1 59 34 56 1 60 34 57 1 @SUBSTRUCTURE 1 noname 1