@MOLECULE 136378 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -5.5425 -2.2253 0.8432 O.2 1 noname -0.2293 2 C1 -5.4464 -2.2866 -0.4016 C.2 1 noname 0.1401 3 O2 -5.3738 -3.4396 -1.2283 O.3 1 noname -0.1849 4 N1 -5.3827 -1.2165 -1.3416 N.3 1 noname -0.0698 5 C2 -6.2747 -3.1027 -2.2826 C.3 1 noname 0.0746 6 C3 -4.4969 -0.1685 -1.2118 C.2 1 noname 0.0801 7 C4 -6.3681 -1.5761 -2.3358 C.3 1 noname 0.0523 8 N2 -3.9588 0.1382 0.0248 N.2 1 noname -0.1912 9 C5 -4.0757 0.5961 -2.3322 C.2 1 noname 0.0215 10 C6 -6.3388 -1.1468 -3.8169 C.3 1 noname -0.0281 11 C7 -3.0450 1.1271 0.1959 C.2 1 noname 0.0197 12 C8 -3.1211 1.6207 -2.1284 C.2 1 noname -0.0351 13 C9 -7.5542 -1.7295 -4.5410 C.3 1 noname -0.0612 14 C10 -5.0575 -1.6652 -4.4729 C.3 1 noname -0.0612 15 N3 -2.6415 1.8468 -0.8717 N.3 1 noname -0.0585 16 C11 -2.3771 1.5838 1.3344 C.2 1 noname 0.0612 17 N4 -1.7714 2.7374 -0.5006 N.2 1 noname -0.2971 18 C12 -2.4870 1.0812 2.6715 C.2 1 noname -0.0135 19 C13 -1.5725 2.6218 0.8185 C.2 1 noname 0.0444 20 C14 -1.6817 1.6617 3.7168 C.2 1 noname -0.0215 21 C15 -3.3470 -0.0421 2.9339 C.2 1 noname -0.0215 22 C16 -1.7854 1.1595 5.0389 C.2 1 noname -0.0067 23 C17 -3.4532 -0.5589 4.2453 C.2 1 noname -0.0067 24 C18 -2.7045 0.0847 5.2786 C.2 1 noname -0.0037 25 C19 -3.0723 -0.2727 6.5744 C.2 1 noname 0.1092 26 O3 -3.7691 -1.3704 6.9256 O.3 1 noname -0.3262 27 N5 -2.9905 0.5328 7.6415 N.2 1 noname -0.1305 28 C20 -4.0947 -1.2108 8.2159 C.2 1 noname 0.1505 29 N6 -3.5994 -0.0324 8.6197 N.2 1 noname -0.1394 30 N7 -4.7907 -2.0746 8.9676 N.3 1 noname -0.0560 31 H1 -5.8048 -3.4499 -3.2028 H 1 noname 0.0590 32 H2 -7.2469 -3.4957 -1.9853 H 1 noname 0.0590 33 H3 -7.2309 -1.0019 -1.9982 H 1 noname 0.0504 34 H4 -4.4764 0.4007 -3.3269 H 1 noname 0.0670 35 H5 -6.3648 -0.0595 -3.8888 H 1 noname 0.0314 36 H6 -2.7524 2.2407 -2.9456 H 1 noname 0.0815 37 H7 -8.2814 -2.0781 -3.8076 H 1 noname 0.0234 38 H8 -8.0083 -0.9602 -5.1656 H 1 noname 0.0234 39 H9 -7.2388 -2.5652 -5.1656 H 1 noname 0.0234 40 H10 -4.3447 -1.9536 -3.7003 H 1 noname 0.0234 41 H11 -5.2912 -2.5307 -5.0929 H 1 noname 0.0234 42 H12 -4.6236 -0.8807 -5.0929 H 1 noname 0.0234 43 H13 -0.8811 3.2572 1.3720 H 1 noname 0.0864 44 H14 -0.9939 2.4809 3.5074 H 1 noname 0.0629 45 H15 -3.9227 -0.5054 2.1326 H 1 noname 0.0629 46 H16 -1.1813 1.5838 5.8408 H 1 noname 0.0630 47 H17 -4.0880 -1.4206 4.4519 H 1 noname 0.0630 48 H18 -5.7341 -1.8512 9.2510 H 1 noname 0.1279 49 H19 -4.3719 -2.9489 9.2510 H 1 noname 0.1279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 2 31 26 28 1 32 27 29 1 33 28 30 1 34 28 29 2 35 5 31 1 36 5 32 1 37 7 33 1 38 9 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 30 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1