@MOLECULE 127410 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2114 -1.6784 -0.4287 O.2 1 noname -0.2509 2 C1 -0.3791 -0.8492 -1.3489 C.2 1 noname 0.1314 3 N1 0.3777 -0.7867 -2.4822 N.3 1 noname -0.0966 4 N2 -1.3330 0.1049 -1.3555 N.3 1 noname -0.1028 5 C2 -0.1077 0.2386 -3.2180 C.2 1 noname 0.0661 6 C3 1.4563 -1.6598 -2.8947 C.3 1 noname 0.0238 7 C4 -1.1511 0.8065 -2.4801 C.2 1 noname 0.0538 8 C5 -2.3227 0.3194 -0.3744 C.3 1 noname 0.0008 9 C6 0.2353 0.7491 -4.4938 C.2 1 noname 0.0543 10 C7 2.8872 -1.0443 -2.6668 C.3 1 noname -0.0341 11 C8 1.2991 -3.1757 -2.5240 C.3 1 noname -0.0341 12 C9 -1.8272 1.9633 -2.9143 C.2 1 noname 0.0381 13 N3 1.1315 0.1811 -5.3448 N.2 1 noname -0.2164 14 C10 -0.4571 1.9291 -4.9131 C.2 1 noname 0.0280 15 C11 3.9990 -2.0003 -2.1291 C.3 1 noname -0.0255 16 C12 2.0141 -3.5324 -1.1890 C.3 1 noname -0.0255 17 N4 -1.4243 2.4849 -4.1144 N.2 1 noname -0.2297 18 C13 1.3901 0.7046 -6.5862 C.2 1 noname 0.0261 19 C14 -0.1795 2.4989 -6.1676 C.2 1 noname 0.0050 20 C15 3.5146 -3.1008 -1.1265 C.3 1 noname 0.0542 21 C16 2.3130 0.0430 -7.4213 C.2 1 noname -0.0085 22 C17 0.7515 1.8897 -7.0138 C.2 1 noname -0.0015 23 O2 4.3314 -4.2573 -1.2718 O.3 1 noname -0.3930 24 C18 3.3995 -0.6961 -6.8352 C.2 1 noname 0.0185 25 C19 2.1826 0.0922 -8.8592 C.2 1 noname -0.0196 26 N5 4.2731 -1.3203 -7.6966 N.2 1 noname -0.2564 27 C20 3.1051 -0.5553 -9.7233 C.2 1 noname -0.0272 28 C21 4.1517 -1.2649 -9.0775 C.2 1 noname 0.0048 29 C22 5.1375 -1.9627 -9.8978 C.3 1 noname 0.0320 30 H1 1.2497 -1.6310 -3.9645 H 1 noname 0.0476 31 H2 -1.8790 0.2232 0.6165 H 1 noname 0.0404 32 H3 -2.7386 1.3202 -0.4906 H 1 noname 0.0404 33 H4 -3.1157 -0.4193 -0.4906 H 1 noname 0.0404 34 H5 3.2307 -0.7429 -3.6564 H 1 noname 0.0284 35 H6 2.7568 -0.2970 -1.8841 H 1 noname 0.0284 36 H7 0.2358 -3.3399 -2.3494 H 1 noname 0.0284 37 H8 1.8166 -3.7368 -3.3021 H 1 noname 0.0284 38 H9 -2.6285 2.4349 -2.3455 H 1 noname 0.0857 39 H10 4.3634 -2.5414 -3.0023 H 1 noname 0.0293 40 H11 4.6771 -1.3649 -1.5595 H 1 noname 0.0293 41 H12 1.5058 -2.9519 -0.4191 H 1 noname 0.0293 42 H13 2.0160 -4.6212 -1.1383 H 1 noname 0.0293 43 H14 -0.6853 3.4113 -6.4837 H 1 noname 0.0646 44 H15 3.6790 -2.6982 -0.1270 H 1 noname 0.0600 45 H16 0.9747 2.3293 -7.9860 H 1 noname 0.0646 46 H17 4.5684 -4.5928 -0.4041 H 1 noname 0.2104 47 H18 3.5577 -0.7815 -5.7601 H 1 noname 0.0846 48 H19 1.3550 0.6398 -9.3103 H 1 noname 0.0630 49 H20 3.0159 -0.5106 -10.8087 H 1 noname 0.0641 50 H21 5.8541 -2.4700 -9.2518 H 1 noname 0.0295 51 H22 4.6330 -2.6960 -10.5270 H 1 noname 0.0295 52 H23 5.6614 -1.2432 -10.5270 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1