@MOLECULE 50362943 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.2529 2.3135 -1.3450 O.2 1 noname -0.2499 2 C1 0.6203 1.2707 -0.7617 C.2 1 noname 0.1387 3 N1 0.9279 0.1021 -1.3704 N.3 1 noname -0.0778 4 N2 0.7712 1.1365 0.5711 N.3 1 noname -0.0857 5 C2 1.2900 -0.7732 -0.4186 C.2 1 noname 0.0949 6 C3 0.7701 -0.1503 -2.7595 C.3 1 noname 0.0167 7 C4 1.1937 -0.1138 0.7982 C.2 1 noname 0.0847 8 N3 1.6304 -2.0964 -0.3964 N.2 1 noname -0.2003 9 C5 -0.6504 -0.7324 -3.0429 C.3 1 noname -0.0232 10 N4 1.4894 -0.7499 1.9698 N.2 1 noname -0.2043 11 C6 1.9187 -2.7975 0.7664 C.2 1 noname 0.0500 12 C7 -0.9270 -0.8001 -4.5863 C.3 1 noname -0.0254 13 C8 -0.9228 -2.0413 -2.2104 C.3 1 noname -0.0254 14 C9 1.8531 -2.0636 1.9914 C.2 1 noname 0.0377 15 C10 2.2622 -4.1923 0.7002 C.2 1 noname -0.0206 16 C11 -1.6910 -2.1025 -5.0237 C.3 1 noname 0.0470 17 C12 -0.6676 -3.3220 -3.0545 C.3 1 noname 0.0470 18 C13 1.6401 -5.0245 -0.2954 C.2 1 noname -0.0111 19 C14 3.2258 -4.7661 1.6101 C.2 1 noname -0.0205 20 O2 -1.3524 -3.3453 -4.3331 O.3 1 noname -0.3812 21 C15 2.0055 -6.3942 -0.3192 C.2 1 noname -0.0280 22 C16 3.5920 -6.1358 1.5881 C.2 1 noname -0.0348 23 C17 2.9403 -6.9109 0.5953 C.2 1 noname -0.0790 24 C18 1.5882 -7.4317 -1.1402 C.2 1 noname -0.0382 25 N5 3.0904 -8.2212 0.3526 N.3 1 noname -0.0762 26 C19 2.2908 -8.5527 -0.6833 C.2 1 noname -0.1115 27 H1 0.5992 1.8435 1.2716 H 1 noname 0.1401 28 H2 0.8382 0.8292 -3.2327 H 1 noname 0.0443 29 H3 1.5067 -0.9198 -2.9908 H 1 noname 0.0443 30 H4 -1.4076 -0.0420 -2.6715 H 1 noname 0.0318 31 H5 -1.5981 0.0301 -4.8066 H 1 noname 0.0293 32 H6 0.0516 -0.8513 -5.0637 H 1 noname 0.0293 33 H7 -0.1860 -2.0573 -1.4073 H 1 noname 0.0293 34 H8 -1.9869 -2.0427 -1.9738 H 1 noname 0.0293 35 H9 2.0842 -2.5128 2.9573 H 1 noname 0.0863 36 H10 -2.7396 -1.9475 -4.7695 H 1 noname 0.0566 37 H11 -1.4039 -2.2988 -6.0567 H 1 noname 0.0566 38 H12 0.3907 -3.3269 -3.3151 H 1 noname 0.0566 39 H13 -1.0970 -4.1585 -2.5032 H 1 noname 0.0566 40 H14 0.9157 -4.6303 -1.0081 H 1 noname 0.0636 41 H15 3.7033 -4.1297 2.3551 H 1 noname 0.0630 42 H16 4.3185 -6.5603 2.2811 H 1 noname 0.0642 43 H17 0.8706 -7.3782 -1.9589 H 1 noname 0.0642 44 H18 3.6985 -8.8477 0.8605 H 1 noname 0.1522 45 H19 2.2232 -9.5633 -1.0862 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 21 24 1 27 22 23 1 28 23 25 1 29 24 26 2 30 25 26 1 31 4 27 1 32 6 28 1 33 6 29 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 22 42 1 47 24 43 1 48 25 44 1 49 26 45 1 @SUBSTRUCTURE 1 noname 1