@MOLECULE 102593 71 75 1 SMALL USER_CHARGES @ATOM 1 S1 4.5225 -6.9635 9.0783 S 1 noname 0.0429 2 O1 3.4661 -7.9287 9.7714 O.2 1 noname -0.1929 3 O2 5.9899 -7.3642 9.5410 O.2 1 noname -0.1929 4 C1 4.3940 -7.1190 7.2896 C.3 1 noname 0.0597 5 C2 4.1857 -5.2617 9.5583 C.3 1 noname 0.0459 6 C3 3.0116 -6.6468 6.8346 C.3 1 noname -0.0250 7 C4 2.8109 -5.1495 7.2439 C.3 1 noname -0.0477 8 C5 2.7839 -7.0611 5.3496 C.3 1 noname -0.0477 9 C6 2.0185 -4.2734 6.2222 C.3 1 noname -0.0370 10 C7 3.0912 -5.9066 4.3661 C.3 1 noname -0.0370 11 C8 2.2868 -4.5727 4.7032 C.3 1 noname 0.0142 12 N1 1.0902 -4.5044 3.8967 N.3 1 noname -0.0674 13 C9 1.2808 -4.4763 2.5579 C.2 1 noname 0.0819 14 N2 2.0570 -3.5134 1.9906 N.2 1 noname -0.2407 15 N3 0.9109 -5.5413 1.7851 N.2 1 noname -0.2704 16 C10 2.5304 -3.5789 0.7076 C.2 1 noname 0.0455 17 C11 1.3275 -5.7139 0.5029 C.2 1 noname 0.0076 18 N4 3.3498 -2.5464 0.2210 N.3 1 noname -0.0598 19 C12 2.1681 -4.7320 -0.0630 C.2 1 noname -0.0304 20 C13 3.8450 -2.3633 -1.0264 C.2 1 noname -0.0785 21 C14 3.8115 -1.4867 0.9538 C.2 1 noname -0.1171 22 C15 4.6475 -1.1988 -1.0906 C.2 1 noname -0.0314 23 C16 3.6655 -3.1458 -2.2071 C.2 1 noname -0.0598 24 C17 4.6033 -0.6322 0.1861 C.2 1 noname -0.0339 25 C18 5.3100 -0.7992 -2.2983 C.2 1 noname -0.0102 26 C19 4.2969 -2.7998 -3.4147 C.2 1 noname -0.0493 27 N5 6.1216 0.3186 -2.4408 N.3 1 noname -0.1282 28 C20 5.1120 -1.6518 -3.4441 C.2 1 noname -0.0487 29 C21 7.2478 0.5223 -1.5430 C.3 1 noname 0.0164 30 C22 5.9137 1.2643 -3.5312 C.3 1 noname 0.0164 31 C23 8.5419 1.0270 -2.2542 C.3 1 noname 0.0190 32 C24 7.1688 1.2583 -4.4545 C.3 1 noname 0.0190 33 N6 8.4655 0.9856 -3.7523 N.3 1 noname -0.0639 34 C25 9.5632 0.7033 -4.4672 C.2 1 noname 0.0496 35 O3 9.5041 0.6678 -5.7153 O.2 1 noname -0.2904 36 C26 10.8280 0.4371 -3.7884 C.3 1 noname 0.1089 37 C27 11.2568 -0.8169 -4.1025 C.1 1 noname 0.0671 38 N7 11.6182 -1.8739 -4.3673 N.1 1 noname -0.1931 39 H1 5.0799 -6.4181 6.8138 H 1 noname 0.0465 40 H2 4.4144 -8.1734 7.0142 H 1 noname 0.0465 41 H3 4.1709 -5.1870 10.6457 H 1 noname 0.0426 42 H4 4.9642 -4.6110 9.1600 H 1 noname 0.0426 43 H5 3.2181 -4.9565 9.1600 H 1 noname 0.0426 44 H6 2.2066 -7.1623 7.3584 H 1 noname 0.0315 45 H7 2.1962 -5.1730 8.1438 H 1 noname 0.0270 46 H8 3.8121 -4.7200 7.2790 H 1 noname 0.0270 47 H9 3.5128 -7.8424 5.1344 H 1 noname 0.0270 48 H10 1.7183 -7.2671 5.2491 H 1 noname 0.0270 49 H11 0.9696 -4.5199 6.3865 H 1 noname 0.0282 50 H12 2.3709 -3.2547 6.3846 H 1 noname 0.0282 51 H13 4.1473 -5.6772 4.5078 H 1 noname 0.0282 52 H14 2.7333 -6.2487 3.3951 H 1 noname 0.0282 53 H15 2.8723 -3.7158 4.3701 H 1 noname 0.0469 54 H16 0.1476 -4.4770 4.2585 H 1 noname 0.1315 55 H17 1.0028 -6.5981 -0.0457 H 1 noname 0.0841 56 H18 2.5328 -4.8624 -1.0818 H 1 noname 0.0675 57 H19 3.5793 -1.3423 2.0090 H 1 noname 0.0796 58 H20 3.0295 -4.0308 -2.1861 H 1 noname 0.0642 59 H21 5.0871 0.2874 0.5156 H 1 noname 0.0643 60 H22 4.1575 -3.4082 -4.3084 H 1 noname 0.0623 61 H23 5.6067 -1.4151 -4.3861 H 1 noname 0.0639 62 H24 6.9201 1.3158 -0.8714 H 1 noname 0.0448 63 H25 7.4643 -0.4706 -1.1489 H 1 noname 0.0448 64 H26 5.0724 0.8744 -4.1041 H 1 noname 0.0448 65 H27 5.8455 2.2459 -3.0622 H 1 noname 0.0448 66 H28 8.6425 2.0832 -2.0043 H 1 noname 0.0449 67 H29 9.3347 0.3268 -1.9911 H 1 noname 0.0449 68 H30 7.0410 0.4213 -5.1410 H 1 noname 0.0449 69 H31 7.2689 2.2716 -4.8434 H 1 noname 0.0449 70 H32 11.5781 1.1138 -4.1978 H 1 noname 0.0520 71 H33 10.6367 0.4205 -2.7154 H 1 noname 0.0520 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 11 9 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 27 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 3 43 4 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 7 45 1 50 7 46 1 51 8 47 1 52 8 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 10 52 1 57 11 53 1 58 12 54 1 59 17 55 1 60 19 56 1 61 21 57 1 62 23 58 1 63 24 59 1 64 26 60 1 65 28 61 1 66 29 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 31 66 1 71 31 67 1 72 32 68 1 73 32 69 1 74 36 70 1 75 36 71 1 @SUBSTRUCTURE 1 noname 1