@MOLECULE DB01348 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 -1.4595 -1.5028 -1.2558 S.3 1 noname -0.1418 2 C1 -1.0390 -0.1487 -0.0888 C.3 1 noname 0.0764 3 C2 -1.3498 -0.6470 -2.8615 C.3 1 noname 0.0039 4 S2 0.2627 0.7181 -1.0185 S.3 1 noname -0.1418 5 C3 -0.5609 -0.6160 1.2640 C.3 1 noname 0.0308 6 C4 -2.2996 0.6183 0.3544 C.3 1 noname -0.0021 7 C5 -0.0471 0.1696 -2.7503 C.3 1 noname 0.0039 8 N1 -1.7953 -1.2190 1.7980 N.3 1 noname -0.0538 9 C6 -2.8858 -0.2904 1.4421 C.3 1 noname 0.1050 10 C7 -1.9050 -2.3736 2.4691 C.2 1 noname 0.0548 11 C8 -4.0081 -1.0455 0.8926 C.2 1 noname 0.1442 12 O1 -2.8091 -2.5185 3.3199 O.2 1 noname -0.2884 13 C9 -0.9683 -3.4624 2.2065 C.3 1 noname 0.0794 14 O2 -5.1473 -0.9248 1.3928 O.2 1 noname -0.2493 15 O3 -3.8155 -1.8740 -0.1557 O.3 1 noname -0.2138 16 N2 -1.2965 -4.6038 3.0591 N.3 1 noname -0.2949 17 C10 -1.0682 -3.8778 0.7374 C.3 1 noname -0.0412 18 C11 -1.2011 -4.2068 4.4629 C.3 1 noname 0.0948 19 C12 0.1585 -3.7593 4.7508 C.2 1 noname 0.1489 20 C13 -1.5445 -5.4013 5.3552 C.3 1 noname -0.0240 21 O4 0.3603 -2.5941 5.1560 O.2 1 noname -0.2478 22 O5 1.1977 -4.6038 4.5794 O.3 1 noname -0.2024 23 C14 -2.9692 -5.8703 5.0535 C.3 1 noname -0.0259 24 C15 2.5200 -4.1685 4.8594 C.3 1 noname 0.0536 25 C16 -3.2969 -7.0102 5.9049 C.2 1 noname -0.0549 26 C17 3.3700 -4.2713 3.5914 C.3 1 noname -0.0409 27 C18 -4.5464 -7.6119 5.8103 C.2 1 noname -0.0572 28 C19 -2.3595 -7.4937 6.8102 C.2 1 noname -0.0572 29 C20 -4.8583 -8.6971 6.6209 C.2 1 noname -0.0605 30 C21 -2.6714 -8.5789 7.6208 C.2 1 noname -0.0605 31 C22 -3.9209 -9.1806 7.5261 C.2 1 noname -0.0616 32 H1 -1.1744 -1.3642 -3.6634 H 1 noname 0.0389 33 H2 -2.1469 0.0905 -2.9546 H 1 noname 0.0389 34 H3 0.1741 -1.4088 1.1248 H 1 noname 0.0459 35 H4 -0.3150 0.2545 1.8722 H 1 noname 0.0459 36 H5 -1.9844 1.5498 0.8247 H 1 noname 0.0311 37 H6 -2.9979 0.6393 -0.4823 H 1 noname 0.0311 38 H7 0.7183 -0.5480 -3.0456 H 1 noname 0.0389 39 H8 -0.2488 1.0395 -3.3753 H 1 noname 0.0389 40 H9 -3.2644 0.2386 2.3167 H 1 noname 0.0581 41 H10 0.0330 -3.1189 2.4662 H 1 noname 0.0559 42 H11 -3.8702 -2.7850 0.1422 H 1 noname 0.2213 43 H12 -1.5499 -5.5242 2.7293 H 1 noname 0.1237 44 H13 -1.0730 -4.9655 0.6669 H 1 noname 0.0251 45 H14 -1.9893 -3.4819 0.3096 H 1 noname 0.0251 46 H15 -0.2134 -3.4819 0.1890 H 1 noname 0.0251 47 H16 -1.8767 -3.3674 4.6271 H 1 noname 0.0574 48 H17 -0.8778 -6.2132 5.0645 H 1 noname 0.0291 49 H18 -1.5440 -5.0371 6.3825 H 1 noname 0.0291 50 H19 -3.6485 -5.0706 5.3487 H 1 noname 0.0316 51 H20 -2.9823 -6.2467 4.0306 H 1 noname 0.0316 52 H21 2.4298 -3.1142 5.1209 H 1 noname 0.0570 53 H22 2.9120 -4.8789 5.5872 H 1 noname 0.0570 54 H23 3.5334 -5.3210 3.3476 H 1 noname 0.0254 55 H24 2.8518 -3.7830 2.7660 H 1 noname 0.0254 56 H25 4.3303 -3.7830 3.7572 H 1 noname 0.0254 57 H26 -5.2815 -7.2327 5.1004 H 1 noname 0.0625 58 H27 -1.3797 -7.0218 6.8844 H 1 noname 0.0625 59 H28 -5.8381 -9.1690 6.5467 H 1 noname 0.0622 60 H29 -1.9363 -8.9580 8.3307 H 1 noname 0.0622 61 H30 -4.1655 -10.0316 8.1618 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 7 1 8 5 8 1 9 6 9 1 10 8 10 1 11 8 9 1 12 9 11 1 13 10 12 2 14 10 13 1 15 11 14 2 16 11 15 1 17 13 16 1 18 13 17 1 19 18 16 1 20 18 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 27 2 29 25 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 3 32 1 35 3 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 7 39 1 42 9 40 1 43 13 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 20 48 1 51 20 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 26 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 30 60 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1