@MOLECULE DB04011 63 68 1 SMALL USER_CHARGES @ATOM 1 N1 4.0209 4.6309 -2.8608 N.2 1 noname -0.2282 2 C1 4.2355 3.2920 -2.8723 C.2 1 noname -0.0260 3 C2 3.1539 4.8824 -3.8439 C.2 1 noname 0.0167 4 N2 3.5206 2.7080 -3.8629 N.3 1 noname -0.0340 5 C3 5.0919 2.5815 -1.9906 C.2 1 noname -0.0548 6 C4 2.8507 3.6724 -4.4862 C.2 1 noname -0.0586 7 C5 2.5460 6.0879 -4.2537 C.2 1 noname 0.0189 8 C6 5.1900 1.1453 -2.0854 C.2 1 noname -0.0321 9 C7 5.8757 3.2991 -1.0190 C.2 1 noname -0.0321 10 C8 1.9786 3.5338 -5.5883 C.2 1 noname -0.0254 11 C9 1.6200 5.9724 -5.3467 C.2 1 noname -0.0045 12 C10 6.0741 0.4270 -1.2261 C.2 1 noname -0.0572 13 C11 6.7652 2.5936 -0.1527 C.2 1 noname -0.0572 14 C12 1.3610 4.7323 -6.0078 C.2 1 noname -0.0171 15 C13 0.8329 7.0579 -5.7502 C.2 1 noname -0.0280 16 C14 6.8471 1.1698 -0.2779 C.2 1 noname -0.0236 17 N3 0.1773 7.2158 -6.9339 N.2 1 noname -0.2316 18 N4 0.5703 8.0396 -4.8790 N.3 1 noname -0.0455 19 N5 7.6845 0.5032 0.5282 N.3 1 noname -0.1381 20 C15 -0.5623 8.3230 -6.8053 C.2 1 noname -0.0154 21 C16 -0.2691 8.8244 -5.5242 C.2 1 noname -0.0660 22 C17 8.9496 0.4042 -0.0865 C.3 1 noname -0.0087 23 C18 7.8089 1.1938 1.7512 C.3 1 noname -0.0087 24 C19 -1.4899 8.9422 -7.6846 C.2 1 noname -0.0124 25 C20 -0.8335 9.9949 -5.0246 C.2 1 noname -0.0368 26 C21 -2.0996 10.1308 -7.1792 C.2 1 noname -0.0437 27 C22 -1.7818 10.6663 -5.8635 C.2 1 noname -0.0181 28 N6 -2.3223 11.8523 -5.3514 N.3 1 noname -0.1316 29 C23 -2.1305 13.1220 -6.0494 C.3 1 noname 0.0159 30 C24 -2.9574 11.9049 -4.0328 C.3 1 noname 0.0159 31 C25 -1.7701 14.3476 -5.1310 C.3 1 noname 0.0112 32 C26 -2.1186 12.7911 -3.0520 C.3 1 noname 0.0112 33 N7 -1.5026 13.9993 -3.7028 N.3 1 noname -0.3037 34 C27 -1.7311 15.1745 -2.8636 C.3 1 noname -0.0132 35 H1 3.4920 1.7257 -4.0958 H 1 noname 0.1543 36 H2 2.7740 7.0347 -3.7641 H 1 noname 0.0653 37 H3 4.5906 0.5979 -2.8130 H 1 noname 0.0630 38 H4 5.7951 4.3832 -0.9388 H 1 noname 0.0630 39 H5 1.7964 2.5767 -6.0769 H 1 noname 0.0643 40 H6 6.1567 -0.6579 -1.2920 H 1 noname 0.0639 41 H7 7.3654 3.1274 0.5842 H 1 noname 0.0639 42 H8 0.6746 4.6997 -6.8538 H 1 noname 0.0630 43 H9 0.9267 8.1613 -3.9419 H 1 noname 0.1543 44 H10 9.7222 0.3437 0.6800 H 1 noname 0.0398 45 H11 8.9828 -0.4911 -0.7073 H 1 noname 0.0398 46 H12 9.1217 1.2834 -0.7073 H 1 noname 0.0398 47 H13 7.8920 0.4758 2.5671 H 1 noname 0.0398 48 H14 8.7009 1.8197 1.7259 H 1 noname 0.0398 49 H15 6.9301 1.8197 1.9061 H 1 noname 0.0398 50 H16 -1.7164 8.5367 -8.6707 H 1 noname 0.0646 51 H17 -0.5505 10.3627 -4.0383 H 1 noname 0.0659 52 H18 -2.8248 10.6415 -7.8128 H 1 noname 0.0640 53 H19 -1.2689 12.9425 -6.6924 H 1 noname 0.0448 54 H20 -3.1053 13.3310 -6.4902 H 1 noname 0.0448 55 H21 -3.9139 12.4023 -4.1931 H 1 noname 0.0448 56 H22 -2.9312 10.8813 -3.6591 H 1 noname 0.0448 57 H23 -0.8248 14.7463 -5.4990 H 1 noname 0.0443 58 H24 -2.6543 14.9842 -5.0984 H 1 noname 0.0443 59 H25 -2.8178 13.1902 -2.3172 H 1 noname 0.0443 60 H26 -1.2745 12.1828 -2.7269 H 1 noname 0.0443 61 H27 -1.6753 14.8875 -1.8135 H 1 noname 0.0394 62 H28 -0.9705 15.9259 -3.0758 H 1 noname 0.0394 63 H29 -2.7177 15.5863 -3.0758 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 2 18 13 16 1 19 15 17 2 20 15 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 1 27 20 21 2 28 21 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 32 33 1 39 33 34 1 40 4 35 1 41 7 36 1 42 8 37 1 43 9 38 1 44 10 39 1 45 12 40 1 46 13 41 1 47 14 42 1 48 18 43 1 49 22 44 1 50 22 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 26 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 34 61 1 67 34 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1