@MOLECULE 50343246 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.8272 0.1235 0.3170 S.3 1 noname -0.1494 2 C1 2.0352 1.8170 -0.1534 C.2 1 noname 0.1125 3 C2 0.0780 0.1589 0.4430 C.2 1 noname 0.0501 4 N1 0.7611 2.2897 -0.1940 N.2 1 noname -0.1898 5 N2 3.1744 2.4749 -0.4083 N.3 1 noname -0.0936 6 C3 -0.2942 1.4769 0.1018 C.2 1 noname 0.0415 7 C4 -0.8485 -0.8203 0.7924 C.2 1 noname 0.0143 8 C5 3.1377 3.7689 -0.7545 C.2 1 noname 0.1372 9 C6 -1.6456 1.9032 0.0741 C.2 1 noname -0.0004 10 C7 -2.2382 -0.4377 0.7865 C.2 1 noname -0.0143 11 O1 4.2004 4.3826 -0.9923 O.2 1 noname -0.2752 12 C8 1.8565 4.4619 -0.8539 C.3 1 noname 0.0099 13 C9 -2.6104 0.9150 0.4233 C.2 1 noname -0.0159 14 C10 -3.2636 -1.3998 1.1395 C.2 1 noname 0.0273 15 N3 -4.5931 -1.0275 1.1284 N.2 1 noname -0.2291 16 C11 -2.9161 -2.7509 1.5048 C.2 1 noname -0.0232 17 C12 -5.6365 -1.8474 1.4411 C.2 1 noname 0.0861 18 C13 -3.9761 -3.6041 1.8283 C.2 1 noname 0.0111 19 N4 -5.2544 -3.1166 1.7802 N.2 1 noname -0.2418 20 N5 -6.9153 -1.4480 1.4185 N.3 1 noname -0.0635 21 C14 -7.0908 -0.3819 2.3244 C.3 1 noname 0.0451 22 C15 -8.4842 0.0534 2.2997 C.2 1 noname -0.0461 23 C16 -6.7266 -0.8467 3.7358 C.3 1 noname -0.0424 24 C17 -6.1852 0.7838 1.9218 C.3 1 noname -0.0424 25 C18 -8.9003 1.0991 3.1155 C.2 1 noname -0.0514 26 C19 -9.3948 -0.5780 1.4605 C.2 1 noname -0.0514 27 C20 -10.2268 1.5135 3.0920 C.2 1 noname -0.0590 28 C21 -10.7214 -0.1636 1.4370 C.2 1 noname -0.0590 29 C22 -11.1374 0.8821 2.2528 C.2 1 noname -0.0612 30 H1 4.0607 1.9955 -0.3395 H 1 noname 0.1394 31 H2 -0.5078 -1.8221 1.0538 H 1 noname 0.0645 32 H3 -1.9240 2.9216 -0.1973 H 1 noname 0.0646 33 H4 1.4761 4.6677 0.1466 H 1 noname 0.0324 34 H5 1.9919 5.4005 -1.3913 H 1 noname 0.0324 35 H6 1.1450 3.8349 -1.3913 H 1 noname 0.0324 36 H7 -3.6620 1.2016 0.4123 H 1 noname 0.0630 37 H8 -1.8889 -3.1142 1.5353 H 1 noname 0.0661 38 H9 -3.8070 -4.6418 2.1158 H 1 noname 0.0841 39 H10 -7.6168 -1.8718 0.8282 H 1 noname 0.1321 40 H11 -6.7181 -1.9362 3.7687 H 1 noname 0.0253 41 H12 -5.7394 -0.4676 3.9998 H 1 noname 0.0253 42 H13 -7.4629 -0.4676 4.4445 H 1 noname 0.0253 43 H14 -5.8043 1.2742 2.8176 H 1 noname 0.0253 44 H15 -5.3503 0.4078 1.3304 H 1 noname 0.0253 45 H16 -6.7560 1.4998 1.3304 H 1 noname 0.0253 46 H17 -8.1862 1.5942 3.7736 H 1 noname 0.0626 47 H18 -9.0686 -1.3980 0.8208 H 1 noname 0.0626 48 H19 -10.5531 2.3335 3.7317 H 1 noname 0.0622 49 H20 -11.4355 -0.6588 0.7789 H 1 noname 0.0622 50 H21 -12.1777 1.2070 2.2344 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 19 1 23 20 21 1 24 21 22 1 25 21 23 1 26 21 24 1 27 22 25 2 28 22 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 20 39 1 43 23 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1