@MOLECULE 50394841 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 6.2428 -2.1714 -2.1923 S 1 noname 0.0451 2 O1 7.3370 -1.4110 -3.0947 O.2 1 noname -0.1918 3 O2 6.3042 -3.7243 -2.6098 O.2 1 noname -0.1918 4 C1 4.5775 -1.5206 -2.6680 C.3 1 noname 0.0819 5 C2 6.6043 -1.9562 -0.3841 C.3 1 noname 0.0462 6 C3 4.3471 -1.5616 -4.1809 C.3 1 noname 0.0178 7 C4 4.4465 -0.0436 -2.2758 C.3 1 noname -0.0199 8 N1 3.4130 -0.4547 -4.3438 N.3 1 noname -0.2973 9 C5 4.0537 0.6306 -3.5876 C.3 1 noname 0.0001 10 C6 3.2630 -0.1644 -5.7730 C.3 1 noname 0.0250 11 C7 2.2644 0.8792 -6.0132 C.2 1 noname -0.0294 12 C8 2.6614 2.0278 -6.7282 C.2 1 noname 0.0174 13 C9 0.9393 0.7361 -5.5483 C.2 1 noname 0.0031 14 N2 1.7177 2.9545 -7.0161 N.2 1 noname -0.2456 15 C10 -0.0424 1.7293 -5.8030 C.2 1 noname 0.0130 16 C11 0.4274 2.8404 -6.5697 C.2 1 noname 0.0633 17 C12 -1.3416 1.6393 -5.1989 C.2 1 noname 0.0827 18 N3 -0.2752 4.0033 -6.6660 N.3 1 noname 0.0131 19 N4 -2.2580 2.6588 -5.3648 N.2 1 noname -0.2172 20 N5 -1.7248 0.5370 -4.4763 N.2 1 noname -0.2386 21 C13 -0.1861 4.9332 -5.6614 C.2 1 noname -0.0101 22 C14 -3.5231 2.5630 -4.8763 C.2 1 noname 0.0964 23 C15 -2.9929 0.4157 -3.9823 C.2 1 noname 0.0686 24 C16 -0.9358 6.1319 -5.7710 C.2 1 noname 0.0077 25 C17 0.6285 4.7702 -4.4809 C.2 1 noname -0.0265 26 N6 -3.8749 1.4341 -4.1991 N.2 1 noname -0.2274 27 N7 -4.4042 3.5563 -5.0568 N.3 1 noname -0.0771 28 C18 -3.3947 -0.7754 -3.2398 C.3 1 noname 0.0696 29 N8 -0.8215 7.0571 -4.7404 N.2 1 noname -0.2277 30 C19 0.7352 5.7186 -3.4381 C.2 1 noname 0.0028 31 C20 -0.0292 6.8807 -3.6201 C.2 1 noname 0.0326 32 O3 0.0091 7.8492 -2.6804 O.3 1 noname -0.2487 33 C21 1.0501 8.7651 -2.9869 C.3 1 noname 0.0440 34 H1 3.7177 -2.0384 -2.2427 H 1 noname 0.0513 35 H2 6.6984 -2.9348 0.0866 H 1 noname 0.0426 36 H3 7.5361 -1.4037 -0.2632 H 1 noname 0.0426 37 H4 5.7907 -1.4037 0.0858 H 1 noname 0.0426 38 H5 5.2722 -1.2973 -4.6931 H 1 noname 0.0446 39 H6 3.8242 -2.4821 -4.4405 H 1 noname 0.0446 40 H7 3.6097 0.0515 -1.5839 H 1 noname 0.0296 41 H8 5.4333 0.3214 -1.9911 H 1 noname 0.0296 42 H9 3.2907 1.3806 -3.3794 H 1 noname 0.0431 43 H10 4.9620 0.9107 -4.1212 H 1 noname 0.0431 44 H11 4.2176 0.2446 -6.1041 H 1 noname 0.0481 45 H12 2.8712 -1.0729 -6.2305 H 1 noname 0.0481 46 H13 3.6873 2.1977 -7.0551 H 1 noname 0.0843 47 H14 0.6697 -0.1562 -4.9832 H 1 noname 0.0635 48 H15 -0.8564 4.1743 -7.4742 H 1 noname 0.1358 49 H16 -1.5824 6.3367 -6.6242 H 1 noname 0.0857 50 H17 1.2109 3.8557 -4.3677 H 1 noname 0.0641 51 H18 -4.0819 4.5111 -5.1248 H 1 noname 0.1273 52 H19 -5.3906 3.3502 -5.1248 H 1 noname 0.1273 53 H20 -3.3277 -0.5767 -2.1702 H 1 noname 0.0312 54 H21 -4.4215 -1.0350 -3.4975 H 1 noname 0.0312 55 H22 -2.7350 -1.6040 -3.4975 H 1 noname 0.0312 56 H23 1.3607 5.5652 -2.5586 H 1 noname 0.0667 57 H24 1.4830 9.1459 -2.0619 H 1 noname 0.0535 58 H25 1.8211 8.2580 -3.5671 H 1 noname 0.0535 59 H26 0.6453 9.5943 -3.5671 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 4 1 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 8 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 2 26 21 25 1 27 22 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 25 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 4 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 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 12 46 1 50 13 47 1 51 18 48 1 52 24 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 30 56 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1