@MOLECULE 125273 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 6.5198 -1.5358 0.9378 S 1 noname -0.0613 2 O1 7.3044 -2.4625 1.9644 O.2 1 noname -0.1932 3 O2 7.0476 -1.8126 -0.5363 O.2 1 noname -0.1932 4 N1 4.8260 -1.8880 1.0202 N.3 1 noname 0.0110 5 C1 6.7944 0.1926 1.3587 C.3 1 noname 0.0604 6 C2 4.2144 -1.1413 2.1731 C.3 1 noname 0.0290 7 C3 4.6123 -3.3575 0.8330 C.3 1 noname 0.0290 8 C4 3.7550 -2.0583 3.3419 C.3 1 noname 0.0128 9 C5 3.2802 -3.8084 1.4648 C.3 1 noname 0.0128 10 N2 3.1357 -3.3438 2.8926 N.3 1 noname -0.2963 11 C6 3.4520 -4.4054 3.8746 C.3 1 noname 0.0251 12 C7 2.5799 -5.5729 3.7018 C.2 1 noname -0.0324 13 C8 1.1986 -5.4265 3.9457 C.2 1 noname 0.0130 14 C9 3.1144 -6.8034 3.2462 C.2 1 noname -0.0060 15 N3 0.3806 -6.4725 3.6777 N.2 1 noname -0.2482 16 C10 2.2579 -7.8980 2.9560 C.2 1 noname 0.0049 17 C11 0.8596 -7.6461 3.1689 C.2 1 noname 0.0550 18 C12 2.7809 -9.1188 2.4157 C.2 1 noname 0.0642 19 N4 -0.1184 -8.4116 2.6417 N.3 1 noname 0.0114 20 N5 3.8851 -9.1569 1.5888 N.2 1 noname -0.2501 21 C13 2.1740 -10.3636 2.7050 C.2 1 noname 0.0373 22 C14 -0.5166 -8.2231 1.3611 C.2 1 noname -0.0101 23 C15 4.4219 -10.2993 1.0523 C.2 1 noname 0.0550 24 N6 1.1386 -10.7172 3.4747 N.2 1 noname -0.2203 25 C16 2.7108 -11.5155 2.1422 C.2 1 noname 0.1148 26 C17 -1.5680 -9.0288 0.8468 C.2 1 noname 0.0076 27 C18 0.0663 -7.2423 0.4893 C.2 1 noname -0.0266 28 N7 3.8149 -11.4877 1.3454 N.2 1 noname -0.2292 29 C19 5.6032 -10.2472 0.1960 C.3 1 noname 0.0663 30 C20 1.0128 -12.0517 3.3655 C.2 1 noname -0.0476 31 N8 1.9663 -12.5503 2.5526 N.3 1 noname 0.0020 32 N9 -1.9726 -8.8323 -0.4520 N.2 1 noname -0.2277 33 C21 -0.3612 -7.0503 -0.8508 C.2 1 noname 0.0027 34 C22 -1.4198 -7.8959 -1.2970 C.2 1 noname 0.0326 35 O3 -1.8841 -7.7771 -2.5591 O.3 1 noname -0.2487 36 C23 -1.1503 -8.6390 -3.4164 C.3 1 noname 0.0440 37 H1 6.8122 0.3041 2.4429 H 1 noname 0.0440 38 H2 7.7477 0.5205 0.9441 H 1 noname 0.0440 39 H3 5.9898 0.7998 0.9441 H 1 noname 0.0440 40 H4 5.0163 -0.5169 2.5668 H 1 noname 0.0458 41 H5 3.3130 -0.6804 1.7691 H 1 noname 0.0458 42 H6 4.5227 -3.5117 -0.2423 H 1 noname 0.0458 43 H7 5.4106 -3.8488 1.3893 H 1 noname 0.0458 44 H8 4.6563 -2.3503 3.8809 H 1 noname 0.0444 45 H9 2.9583 -1.5253 3.8608 H 1 noname 0.0444 46 H10 2.4876 -3.3074 0.9090 H 1 noname 0.0444 47 H11 3.3103 -4.8970 1.5095 H 1 noname 0.0444 48 H12 4.4629 -4.7449 3.6490 H 1 noname 0.0481 49 H13 3.2212 -3.9964 4.8582 H 1 noname 0.0481 50 H14 0.7646 -4.5077 4.3401 H 1 noname 0.0843 51 H15 4.1917 -6.9087 3.1181 H 1 noname 0.0634 52 H16 -0.5532 -9.1271 3.2068 H 1 noname 0.1358 53 H17 -2.0618 -9.7940 1.4458 H 1 noname 0.0857 54 H18 0.8733 -6.6123 0.8634 H 1 noname 0.0641 55 H19 6.4994 -10.2076 0.8152 H 1 noname 0.0312 56 H20 5.6353 -11.1366 -0.4333 H 1 noname 0.0312 57 H21 5.5568 -9.3584 -0.4333 H 1 noname 0.0312 58 H22 0.2469 -12.6451 3.8648 H 1 noname 0.1013 59 H23 2.0983 -13.5188 2.2985 H 1 noname 0.1552 60 H24 0.0951 -6.3003 -1.4969 H 1 noname 0.0667 61 H25 -0.5603 -9.3320 -2.8166 H 1 noname 0.0535 62 H26 -1.8413 -9.2003 -4.0454 H 1 noname 0.0535 63 H27 -0.4860 -8.0464 -4.0454 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 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 28 2 30 23 29 1 31 24 30 2 32 25 31 1 33 25 28 1 34 26 32 1 35 27 33 2 36 30 31 1 37 32 34 2 38 33 34 1 39 34 35 1 40 35 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 13 50 1 55 14 51 1 56 19 52 1 57 26 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 33 60 1 65 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1