@MOLECULE DB01755 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 5.2571 1.8208 2.4110 S 1 noname -0.0425 2 O1 5.5278 1.9300 3.9740 O.2 1 noname -0.1643 3 O2 6.4340 2.5377 1.6179 O.2 1 noname -0.1643 4 N1 3.8280 2.5509 2.0497 N.2 1 noname -0.0639 5 N2 5.1849 0.1520 1.9528 N.3 1 noname 0.0314 6 C1 3.6911 3.8063 2.2256 C.2 1 noname 0.0961 7 C2 4.7420 0.0468 0.5635 C.3 1 noname 0.0439 8 O3 4.6961 4.5201 2.6977 O.3 1 noname -0.2489 9 C3 2.4487 4.4410 1.9115 C.3 1 noname 0.0733 10 C4 4.6782 -1.4273 0.1588 C.3 1 noname 0.1025 11 N3 2.6681 5.4619 0.8883 N.3 1 noname -0.3207 12 C5 1.4610 3.3970 1.3868 C.3 1 noname -0.0214 13 O4 3.7697 -2.1038 0.9932 O.3 1 noname -0.3494 14 C6 4.1463 -1.5410 -1.2715 C.3 1 noname 0.1117 15 C7 0.1318 4.0761 1.0507 C.3 1 noname -0.0516 16 C8 1.2314 2.3285 2.4576 C.3 1 noname -0.0606 17 C9 3.4016 -3.2233 0.2057 C.3 1 noname 0.1589 18 O5 5.1948 -1.9552 -2.1349 O.3 1 noname -0.3874 19 C10 3.0976 -2.6457 -1.1784 C.3 1 noname 0.1257 20 C11 -0.8560 3.0321 0.5260 C.3 1 noname -0.0650 21 N4 2.3826 -3.9855 0.8580 N.3 1 noname 0.0257 22 O6 3.3569 -3.6292 -2.1692 O.3 1 noname -0.3857 23 C12 2.5029 -4.5191 2.0945 C.2 1 noname 0.1238 24 C13 1.1236 -4.2891 0.4190 C.2 1 noname -0.0362 25 N5 3.5415 -4.5323 2.9844 N.2 1 noname -0.2441 26 C14 1.2581 -5.1007 2.3762 C.2 1 noname 0.0254 27 N6 0.4295 -4.9707 1.3462 N.2 1 noname -0.2172 28 C15 3.3569 -5.1156 4.2151 C.2 1 noname 0.0503 29 C16 1.0735 -5.6908 3.6414 C.2 1 noname 0.0729 30 N7 2.1312 -5.6660 4.5031 N.2 1 noname -0.2575 31 N8 -0.0931 -6.2535 3.9851 N.3 1 noname -0.1031 32 H1 5.3866 -0.6983 2.4592 H 1 noname 0.1458 33 H2 3.7248 0.4379 0.5424 H 1 noname 0.0471 34 H3 5.5200 0.5191 -0.0362 H 1 noname 0.0471 35 H4 4.6758 4.5057 3.6574 H 1 noname 0.2196 36 H5 2.0988 4.9265 2.8225 H 1 noname 0.0555 37 H6 5.6470 -1.9085 0.2933 H 1 noname 0.0646 38 H7 3.5990 5.6309 0.5349 H 1 noname 0.1191 39 H8 1.8887 5.9983 0.5349 H 1 noname 0.1191 40 H9 1.8678 2.9306 0.4895 H 1 noname 0.0320 41 H10 3.7931 -0.6076 -1.7098 H 1 noname 0.0657 42 H11 -0.2760 4.4512 1.9894 H 1 noname 0.0267 43 H12 0.3289 4.7640 0.2285 H 1 noname 0.0267 44 H13 1.3280 2.7779 3.4459 H 1 noname 0.0234 45 H14 0.2313 1.9101 2.3448 H 1 noname 0.0234 46 H15 1.9715 1.5362 2.3448 H 1 noname 0.0234 47 H16 4.1798 -3.9852 0.1603 H 1 noname 0.0853 48 H17 5.9429 -2.2508 -1.6109 H 1 noname 0.2106 49 H18 2.0652 -2.3533 -1.3707 H 1 noname 0.0674 50 H19 -1.3328 2.5281 1.3667 H 1 noname 0.0230 51 H20 -1.6159 3.5238 -0.0813 H 1 noname 0.0230 52 H21 -0.3229 2.3005 -0.0813 H 1 noname 0.0230 53 H22 3.5764 -4.4615 -1.7442 H 1 noname 0.2107 54 H23 0.7201 -4.0191 -0.5569 H 1 noname 0.1016 55 H24 4.1646 -5.1412 4.9465 H 1 noname 0.1062 56 H25 -0.9128 -5.6777 4.1146 H 1 noname 0.1258 57 H26 -0.1527 -7.2534 4.1146 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 10 7 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 12 16 1 16 13 17 1 17 14 18 1 18 14 19 1 19 15 20 1 20 17 21 1 21 17 19 1 22 19 22 1 23 21 23 1 24 21 24 1 25 23 25 2 26 23 26 1 27 24 27 2 28 25 28 1 29 26 29 2 30 26 27 1 31 28 30 2 32 29 31 1 33 29 30 1 34 5 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 16 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 20 51 1 54 20 52 1 55 22 53 1 56 24 54 1 57 28 55 1 58 31 56 1 59 31 57 1 @SUBSTRUCTURE 1 noname 1