@MOLECULE 125233 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 7.4562 0.2872 0.3486 S 1 noname -0.0613 2 O1 8.5059 1.4564 0.5920 O.2 1 noname -0.1932 3 O2 7.9847 -1.0494 1.0285 O.2 1 noname -0.1932 4 N1 5.9321 0.7255 1.0447 N.3 1 noname 0.0110 5 C1 7.2538 0.0212 -1.4201 C.3 1 noname 0.0604 6 C2 5.2122 1.6706 0.1214 C.3 1 noname 0.0290 7 C3 6.1170 1.0315 2.4995 C.3 1 noname 0.0290 8 C4 5.0558 3.1091 0.6840 C.3 1 noname 0.0128 9 C5 4.9952 1.9456 3.0259 C.3 1 noname 0.0128 10 N2 4.7952 3.1636 2.1564 N.3 1 noname -0.2963 11 C6 5.4445 4.3778 2.6950 C.3 1 noname 0.0251 12 C7 4.9420 4.6998 4.0401 C.2 1 noname -0.0295 13 C8 5.8060 4.6048 5.1436 C.2 1 noname 0.0172 14 C9 3.5956 5.0865 4.2032 C.2 1 noname 0.0029 15 N3 5.2956 4.8655 6.3789 N.2 1 noname -0.2457 16 C10 3.0381 5.3029 5.4812 C.2 1 noname 0.0129 17 C11 3.9727 5.1849 6.5740 C.2 1 noname 0.0632 18 C12 1.6263 5.5321 5.6332 C.2 1 noname 0.0897 19 N4 3.5704 5.0848 7.8632 N.3 1 noname 0.0131 20 N5 1.0671 5.7003 6.8719 N.2 1 noname -0.1940 21 N6 0.7971 5.5851 4.5316 N.2 1 noname -0.1974 22 C13 3.1649 3.8885 8.4141 C.2 1 noname -0.0101 23 C14 -0.2569 6.0017 7.0250 C.2 1 noname 0.0755 24 C15 -0.5238 5.8897 4.6544 C.2 1 noname 0.0714 25 C16 2.7604 3.8795 9.7720 C.2 1 noname 0.0077 26 C17 3.1169 2.6421 7.7003 C.2 1 noname -0.0265 27 N7 -1.0257 6.1144 5.9051 N.2 1 noname -0.2082 28 C18 -0.8325 6.1978 8.3524 C.3 1 noname 0.0692 29 N8 2.3495 2.6893 10.3302 N.2 1 noname -0.2277 30 C19 2.6909 1.4245 8.2865 C.2 1 noname 0.0028 31 C20 2.3025 1.4878 9.6475 C.2 1 noname 0.0326 32 O3 1.8850 0.3708 10.2803 O.3 1 noname -0.2487 33 C21 2.9981 -0.2812 10.8737 C.3 1 noname 0.0440 34 H1 7.2302 -1.0489 -1.6262 H 1 noname 0.0440 35 H2 6.3200 0.4757 -1.7513 H 1 noname 0.0440 36 H3 8.0885 0.4757 -1.9537 H 1 noname 0.0440 37 H4 5.8508 1.7521 -0.7581 H 1 noname 0.0458 38 H5 4.2045 1.2658 0.0277 H 1 noname 0.0458 39 H6 6.0192 0.0786 3.0196 H 1 noname 0.0458 40 H7 7.0458 1.5978 2.5695 H 1 noname 0.0458 41 H8 6.0191 3.6008 0.5482 H 1 noname 0.0444 42 H9 4.1611 3.5264 0.2221 H 1 noname 0.0444 43 H10 4.0698 1.3741 2.9542 H 1 noname 0.0444 44 H11 5.3296 2.3222 3.9925 H 1 noname 0.0444 45 H12 6.5011 4.1371 2.8125 H 1 noname 0.0481 46 H13 5.1419 5.2024 2.0496 H 1 noname 0.0481 47 H14 6.8567 4.3329 5.0428 H 1 noname 0.0843 48 H15 2.9709 5.2215 3.3203 H 1 noname 0.0635 49 H16 3.5728 5.9225 8.4274 H 1 noname 0.1358 50 H17 -1.1633 5.9520 3.7738 H 1 noname 0.1062 51 H18 2.7653 4.7821 10.3831 H 1 noname 0.0857 52 H19 3.4212 2.6190 6.6539 H 1 noname 0.0641 53 H20 -1.0307 5.2282 8.8093 H 1 noname 0.0312 54 H21 -0.1318 6.7557 8.9735 H 1 noname 0.0312 55 H22 -1.7648 6.7557 8.2653 H 1 noname 0.0312 56 H23 2.6636 0.4922 7.7225 H 1 noname 0.0667 57 H24 2.9124 -0.2310 11.9592 H 1 noname 0.0535 58 H25 3.0184 -1.3245 10.5587 H 1 noname 0.0535 59 H26 3.9181 0.2113 10.5587 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 27 1 31 25 29 1 32 26 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 1 37 5 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 7 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 11 45 1 49 11 46 1 50 13 47 1 51 14 48 1 52 19 49 1 53 24 50 1 54 25 51 1 55 26 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