@MOLECULE 125350 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 5.3857 -3.8224 -0.8844 S 1 noname -0.0613 2 O1 6.7656 -4.2870 -0.2454 O.2 1 noname -0.1932 3 O2 5.5291 -3.7592 -2.4667 O.2 1 noname -0.1932 4 N1 4.9683 -2.2541 -0.2795 N.3 1 noname 0.0110 5 C1 4.0952 -4.9979 -0.4453 C.3 1 noname 0.0604 6 C2 3.4983 -2.0129 -0.4840 C.3 1 noname 0.0290 7 C3 5.9968 -1.2597 -0.7194 C.3 1 noname 0.0290 8 C4 3.1876 -0.9359 -1.5615 C.3 1 noname 0.0128 9 C5 5.4111 0.1667 -0.7515 C.3 1 noname 0.0128 10 N2 4.1088 0.2428 -1.5130 N.3 1 noname -0.2963 11 C6 4.2744 0.7725 -2.8842 C.3 1 noname 0.0251 12 C7 4.8772 2.1093 -2.8780 C.2 1 noname -0.0338 13 C8 4.1707 3.1980 -2.3326 C.2 1 noname 0.0087 14 C9 6.1887 2.2777 -3.3748 C.2 1 noname -0.0111 15 N3 4.7867 4.4046 -2.2990 N.2 1 noname -0.2493 16 C10 6.8709 3.5291 -3.3072 C.2 1 noname 0.0030 17 C11 6.0678 4.5840 -2.7474 C.2 1 noname 0.0505 18 C12 8.2628 3.6975 -3.7113 C.2 1 noname 0.0271 19 N4 6.5629 5.7865 -2.3874 N.3 1 noname 0.0109 20 N5 8.8419 4.9495 -3.5861 N.2 1 noname -0.2618 21 C13 9.0641 2.6281 -4.2441 C.2 1 noname -0.0088 22 C14 7.1440 5.9412 -1.1705 C.2 1 noname -0.0102 23 C15 10.1126 5.2803 -3.9812 C.2 1 noname 0.0544 24 C16 10.3747 2.9634 -4.6640 C.2 1 noname 0.0386 25 C17 7.6496 7.2212 -0.8171 C.2 1 noname 0.0076 26 C18 7.2869 4.8758 -0.2157 C.2 1 noname -0.0266 27 N6 10.8318 4.2517 -4.5313 N.2 1 noname -0.2518 28 C19 10.6578 6.6259 -3.8275 C.3 1 noname 0.0669 29 N7 11.1696 2.0224 -5.1913 N.3 1 noname -0.1161 30 N8 8.2456 7.3726 0.4122 N.2 1 noname -0.2277 31 C20 7.9048 5.0456 1.0488 C.2 1 noname 0.0027 32 C21 8.3872 6.3570 1.3317 C.2 1 noname 0.0325 33 O3 8.9895 6.6061 2.5140 O.3 1 noname -0.2487 34 C22 10.3850 6.3734 2.3926 C.3 1 noname 0.0440 35 H1 4.0200 -5.0664 0.6399 H 1 noname 0.0440 36 H2 3.1427 -4.6616 -0.8550 H 1 noname 0.0440 37 H3 4.3414 -5.9775 -0.8550 H 1 noname 0.0440 38 H4 3.1036 -2.9550 -0.8646 H 1 noname 0.0458 39 H5 3.1385 -1.6149 0.4648 H 1 noname 0.0458 40 H6 6.7693 -1.2691 0.0495 H 1 noname 0.0458 41 H7 6.2472 -1.5239 -1.7469 H 1 noname 0.0458 42 H8 3.3712 -1.4017 -2.5297 H 1 noname 0.0444 43 H9 2.2008 -0.5364 -1.3272 H 1 noname 0.0444 44 H10 5.1660 0.4237 0.2790 H 1 noname 0.0444 45 H11 6.1174 0.7786 -1.3127 H 1 noname 0.0444 46 H12 4.9901 0.1193 -3.3835 H 1 noname 0.0481 47 H13 3.2709 0.8941 -3.2919 H 1 noname 0.0481 48 H14 3.1577 3.1076 -1.9407 H 1 noname 0.0843 49 H15 6.6879 1.4184 -3.8225 H 1 noname 0.0634 50 H16 6.4990 6.5668 -3.0255 H 1 noname 0.1358 51 H17 8.6936 1.6063 -4.3263 H 1 noname 0.0679 52 H18 7.5808 8.0807 -1.4840 H 1 noname 0.0857 53 H19 6.9059 3.8852 -0.4641 H 1 noname 0.0641 54 H20 10.7528 6.8605 -2.7673 H 1 noname 0.0312 55 H21 11.6386 6.6767 -4.3003 H 1 noname 0.0312 56 H22 9.9889 7.3451 -4.3003 H 1 noname 0.0312 57 H23 10.8010 1.1033 -5.3901 H 1 noname 0.1257 58 H24 12.1374 2.2322 -5.3901 H 1 noname 0.1257 59 H25 8.0025 4.2224 1.7566 H 1 noname 0.0667 60 H26 10.8287 6.2994 3.3854 H 1 noname 0.0535 61 H27 10.5523 5.4432 1.8495 H 1 noname 0.0535 62 H28 10.8451 7.1989 1.8495 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 19 50 1 54 21 51 1 55 25 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 31 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1