@MOLECULE 109374031 66 69 1 SMALL USER_CHARGES @ATOM 1 S1 -6.1405 -3.2109 1.1833 S 1 noname -0.1166 2 S2 -7.6305 3.5413 -0.5406 S.2 1 noname -0.0817 3 O1 -7.4547 -3.9487 0.6319 O.2 1 noname -0.1975 4 O2 -5.2361 -4.2384 2.0216 O.2 1 noname -0.1975 5 O3 -2.7170 -0.6202 -2.8978 O.3 1 noname -0.2664 6 N1 -6.6162 -1.8951 2.2727 N.3 1 noname 0.0095 7 N2 -6.0198 -1.5892 5.1694 N.3 1 noname -0.3009 8 N3 -4.6833 2.8213 -3.1069 N.3 1 noname -0.0122 9 N4 -4.4732 1.4722 -2.8834 N.3 1 noname 0.0124 10 N5 -5.9966 1.6530 -1.1480 N.2 1 noname -0.1926 11 N6 -4.5856 4.9174 -3.8693 N.2 1 noname -0.2343 12 C1 -7.5775 -2.3871 3.2965 C.3 1 noname 0.0293 13 C2 -5.4695 -1.0517 2.7469 C.3 1 noname 0.0293 14 C3 -7.4387 -1.7681 4.6996 C.3 1 noname 0.0124 15 C4 -4.9555 -1.5006 4.1167 C.3 1 noname 0.0124 16 C5 -5.6091 -2.4629 6.3071 C.3 1 noname -0.0045 17 C6 -5.2315 -2.4717 -0.1334 C.2 1 noname 0.0143 18 C7 -6.4443 -2.2649 7.5950 C.3 1 noname -0.0524 19 C8 -5.5616 -1.1593 -0.5392 C.2 1 noname 0.0460 20 C9 -4.1446 -3.1483 -0.7053 C.2 1 noname 0.0290 21 C10 -4.7694 -0.4680 -1.4939 C.2 1 noname 0.0241 22 C11 -3.6310 -1.1590 -2.0263 C.2 1 noname 0.0507 23 C12 -5.0936 0.8786 -1.8459 C.2 1 noname 0.0130 24 C13 -3.3569 -2.4971 -1.6635 C.2 1 noname 0.0023 25 C14 -4.0526 3.6908 -3.9731 C.2 1 noname -0.0172 26 C15 -5.6104 3.6095 -2.4133 C.2 1 noname -0.0667 27 C16 -2.9179 3.3162 -4.8322 C.3 1 noname 0.0531 28 C17 -5.5668 4.8941 -2.9473 C.2 1 noname 0.0407 29 C18 -6.3174 2.9180 -1.4276 C.2 1 noname 0.0815 30 C19 -1.5879 4.0497 -4.5263 C.3 1 noname -0.0493 31 C20 -6.4115 6.0735 -2.7176 C.3 1 noname 0.0453 32 C21 -0.3965 3.6276 -5.4352 C.3 1 noname -0.0650 33 C22 -1.7313 0.1985 -2.2628 C.3 1 noname 0.0506 34 C23 -0.7126 0.6262 -3.3030 C.3 1 noname -0.0410 35 H1 -5.7996 -0.0116 2.8020 H 1 noname 0.0458 36 H2 -4.5929 -1.0752 2.0867 H 1 noname 0.0458 37 H3 -8.5877 -2.1957 2.9382 H 1 noname 0.0458 38 H4 -7.4895 -3.4710 3.4385 H 1 noname 0.0458 39 H5 -7.9476 -0.7994 4.7469 H 1 noname 0.0444 40 H6 -8.0042 -2.4532 5.3339 H 1 noname 0.0444 41 H7 -4.4692 -2.4714 3.9544 H 1 noname 0.0444 42 H8 -4.1927 -0.7781 4.4266 H 1 noname 0.0444 43 H9 -5.6570 -3.4975 5.9662 H 1 noname 0.0427 44 H10 -4.5677 -2.2674 6.5793 H 1 noname 0.0427 45 H11 -6.0488 -2.9270 8.3717 H 1 noname 0.0243 46 H12 -7.5047 -2.4827 7.4427 H 1 noname 0.0243 47 H13 -6.3378 -1.2315 7.9310 H 1 noname 0.0243 48 H14 -6.3651 -0.6935 -0.1052 H 1 noname 0.0647 49 H15 -3.8992 -4.0967 -0.4059 H 1 noname 0.0640 50 H16 -2.5570 -2.9882 -2.0762 H 1 noname 0.0650 51 H17 -3.8732 0.9493 -3.4218 H 1 noname 0.0819 52 H18 -3.2402 3.5271 -5.8605 H 1 noname 0.0345 53 H19 -2.7695 2.2548 -4.7297 H 1 noname 0.0345 54 H20 -1.7321 5.1176 -4.6560 H 1 noname 0.0268 55 H21 -1.3263 3.9064 -3.4742 H 1 noname 0.0268 56 H22 -6.9160 6.3054 -3.6654 H 1 noname 0.0296 57 H23 -7.1687 5.9035 -1.9461 H 1 noname 0.0296 58 H24 -5.7653 6.9064 -2.4233 H 1 noname 0.0296 59 H25 0.4714 4.2473 -5.2231 H 1 noname 0.0230 60 H26 -0.6740 3.7511 -6.4792 H 1 noname 0.0230 61 H27 -0.0933 2.5864 -5.2906 H 1 noname 0.0230 62 H28 -2.1527 1.1092 -1.8490 H 1 noname 0.0568 63 H29 -1.2096 -0.3273 -1.4862 H 1 noname 0.0568 64 H30 -0.1311 1.5003 -2.9286 H 1 noname 0.0254 65 H31 -1.1804 0.8489 -4.2575 H 1 noname 0.0254 66 H32 -0.0409 -0.2135 -3.4812 H 1 noname 0.0254 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 17 1 5 2 29 2 6 5 22 1 7 5 33 1 8 6 12 1 9 6 13 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 9 1 14 8 25 1 15 8 26 1 16 9 23 1 17 9 51 1 18 10 23 2 19 10 29 1 20 11 25 2 21 11 28 1 22 12 14 1 23 12 37 1 24 12 38 1 25 13 15 1 26 13 35 1 27 13 36 1 28 14 39 1 29 14 40 1 30 15 41 1 31 15 42 1 32 16 18 1 33 16 43 1 34 16 44 1 35 17 19 2 36 17 20 1 37 18 45 1 38 18 46 1 39 18 47 1 40 19 21 1 41 19 48 1 42 20 24 2 43 20 49 1 44 21 22 2 45 21 23 1 46 22 24 1 47 24 50 1 48 25 27 1 49 26 28 2 50 26 29 1 51 27 30 1 52 27 52 1 53 27 53 1 54 28 31 1 55 30 32 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 64 33 34 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1