@MOLECULE 125231 59 62 1 SMALL USER_CHARGES @ATOM 1 S1 7.4475 0.2653 0.3778 S 1 noname -0.0613 2 O1 8.4861 1.4558 0.5564 O.2 1 noname -0.1932 3 O2 8.0058 -1.0377 1.0981 O.2 1 noname -0.1932 4 N1 5.9309 0.7112 1.0855 N.3 1 noname 0.0110 5 C1 7.2158 -0.0710 -1.3752 C.3 1 noname 0.0604 6 C2 5.1742 1.6005 0.1329 C.3 1 noname 0.0290 7 C3 6.1454 1.1170 2.5120 C.3 1 noname 0.0290 8 C4 5.0341 3.0983 0.6175 C.3 1 noname 0.0128 9 C5 5.0096 2.0708 2.9845 C.3 1 noname 0.0128 10 N2 4.8087 3.2537 2.0849 N.3 1 noname -0.2963 11 C6 5.4471 4.4817 2.5897 C.3 1 noname 0.0251 12 C7 4.9728 4.7980 3.9443 C.2 1 noname -0.0297 13 C8 5.8262 4.6484 5.0700 C.2 1 noname 0.0173 14 C9 3.6170 5.1076 4.1185 C.2 1 noname 0.0030 15 N3 5.2874 4.8125 6.3090 N.2 1 noname -0.2459 16 C10 3.0547 5.2752 5.3987 C.2 1 noname 0.0127 17 C11 3.9672 5.1329 6.4938 C.2 1 noname 0.0632 18 C12 1.6598 5.5981 5.5040 C.2 1 noname 0.0827 19 N4 3.6383 5.3475 7.7705 N.3 1 noname 0.0095 20 N5 1.1428 5.8566 6.7447 N.2 1 noname -0.2172 21 N6 0.8388 5.6784 4.4060 N.2 1 noname -0.2386 22 C13 3.2498 4.1942 8.3315 C.2 1 noname -0.0225 23 C14 -0.1581 6.1937 6.8923 C.2 1 noname 0.0964 24 C15 -0.4737 6.0166 4.5375 C.2 1 noname 0.0686 25 C16 2.8573 4.1675 9.6647 C.2 1 noname -0.0303 26 C17 3.2392 3.0248 7.5802 C.2 1 noname -0.0696 27 N7 -0.9561 6.2716 5.7867 N.2 1 noname -0.2274 28 N8 -0.6586 6.4484 8.1090 N.3 1 noname -0.0771 29 C18 -1.3436 6.1039 3.3683 C.3 1 noname 0.0696 30 C19 2.4543 2.9712 10.2466 C.2 1 noname -0.0038 31 C20 2.8361 1.8285 8.1622 C.2 1 noname -0.0539 32 O3 2.0731 2.9452 11.5414 O.3 1 noname -0.2855 33 C21 2.4436 1.8018 9.4954 C.2 1 noname -0.0543 34 H1 7.1942 -1.1484 -1.5388 H 1 noname 0.0440 35 H2 6.2742 0.3659 -1.7077 H 1 noname 0.0440 36 H3 8.0388 0.3659 -1.9409 H 1 noname 0.0440 37 H4 5.7813 1.6203 -0.7722 H 1 noname 0.0458 38 H5 4.1667 1.1856 0.1045 H 1 noname 0.0458 39 H6 6.0628 0.2017 3.0981 H 1 noname 0.0458 40 H7 7.0729 1.6894 2.5230 H 1 noname 0.0458 41 H8 5.9947 3.5798 0.4347 H 1 noname 0.0444 42 H9 4.1292 3.4951 0.1572 H 1 noname 0.0444 43 H10 4.0807 1.5039 2.9226 H 1 noname 0.0444 44 H11 5.3304 2.4888 3.9387 H 1 noname 0.0444 45 H12 6.5115 4.2641 2.6784 H 1 noname 0.0481 46 H13 5.1086 5.2941 1.9467 H 1 noname 0.0481 47 H14 6.8863 4.4097 4.9837 H 1 noname 0.0843 48 H15 2.9851 5.2207 3.2377 H 1 noname 0.0635 49 H16 3.6774 6.2417 8.2384 H 1 noname 0.1357 50 H17 2.8656 5.0845 10.2538 H 1 noname 0.0666 51 H18 3.5469 3.0458 6.5348 H 1 noname 0.0639 52 H19 -0.0384 6.5444 8.9002 H 1 noname 0.1273 53 H20 -1.6562 6.5444 8.2347 H 1 noname 0.1273 54 H21 -1.5968 5.0998 3.0280 H 1 noname 0.0312 55 H22 -2.2558 6.6385 3.6332 H 1 noname 0.0312 56 H23 -0.8278 6.6385 2.5707 H 1 noname 0.0312 57 H24 2.8278 0.9115 7.5731 H 1 noname 0.0624 58 H25 1.9877 2.0341 11.8316 H 1 noname 0.2181 59 H26 2.1276 0.8637 9.9517 H 1 noname 0.0650 @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 1 35 30 33 2 36 31 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 25 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 31 57 1 61 32 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1