@MOLECULE DB07448 49 50 1 SMALL USER_CHARGES @ATOM 1 P1 -3.7796 -1.8762 1.9974 P 1 noname 0.0290 2 O1 -5.1040 -2.4280 1.8752 O.2 1 noname -0.2582 3 O2 -3.8699 -0.4430 2.5537 O.3 1 noname -0.2182 4 C1 -3.0573 -1.8460 0.5142 C.3 1 noname 0.0879 5 C2 -2.8874 -2.8097 3.0246 C.3 1 noname 0.0440 6 N1 -2.9716 -3.2065 -0.0140 N.3 1 noname -0.3180 7 C3 -1.6501 -1.2597 0.6440 C.3 1 noname -0.0227 8 C4 -3.5571 -2.8378 4.4000 C.3 1 noname 0.0597 9 C5 -0.9804 -1.2316 -0.7314 C.3 1 noname -0.0257 10 C6 -3.6427 -1.4791 4.9274 C.2 1 noname 0.1369 11 C7 -2.7298 -3.7034 5.3525 C.3 1 noname -0.0149 12 C8 0.3624 -0.6721 -0.6075 C.2 1 noname -0.0549 13 O3 -4.7578 -0.9812 5.1940 O.2 1 noname -0.2544 14 O4 -2.5175 -0.7604 5.1271 O.3 1 noname -0.2177 15 C9 -2.6442 -5.0621 4.8250 C.2 1 noname -0.0546 16 C10 1.4435 -1.5089 -0.3559 C.2 1 noname -0.0572 17 C11 0.5598 0.6973 -0.7412 C.2 1 noname -0.0572 18 C12 -1.9381 -6.0352 5.5226 C.2 1 noname -0.0570 19 C13 -3.2689 -5.3826 3.6254 C.2 1 noname -0.0570 20 C14 2.7219 -0.9763 -0.2380 C.2 1 noname -0.0605 21 C15 1.8383 1.2299 -0.6232 C.2 1 noname -0.0605 22 C16 -1.8565 -7.3288 5.0204 C.2 1 noname -0.0605 23 C17 -3.1874 -6.6762 3.1232 C.2 1 noname -0.0605 24 C18 2.9194 0.3931 -0.3716 C.2 1 noname -0.0616 25 C19 -2.4812 -7.6493 3.8208 C.2 1 noname -0.0616 26 H1 -3.8681 -0.4716 3.5133 H 1 noname 0.2237 27 H2 -3.5976 -1.2820 -0.2463 H 1 noname 0.0593 28 H3 -2.9222 -3.8376 2.6635 H 1 noname 0.0402 29 H4 -1.9267 -2.3187 3.1793 H 1 noname 0.0402 30 H5 -3.8150 -3.7315 -0.1964 H 1 noname 0.1193 31 H6 -2.0691 -3.6215 -0.1964 H 1 noname 0.1193 32 H7 -1.7690 -0.2225 0.9573 H 1 noname 0.0293 33 H8 -1.0761 -1.9525 1.2594 H 1 noname 0.0293 34 H9 -4.5771 -3.2144 4.3244 H 1 noname 0.0420 35 H10 -0.8464 -2.2643 -1.0534 H 1 noname 0.0316 36 H11 -1.5393 -0.5343 -1.3555 H 1 noname 0.0316 37 H12 -1.7111 -3.3157 5.3488 H 1 noname 0.0324 38 H13 -3.2805 -3.7799 6.2900 H 1 noname 0.0324 39 H14 -2.3636 -0.6621 6.0696 H 1 noname 0.2213 40 H15 1.2886 -2.5827 -0.2511 H 1 noname 0.0625 41 H16 -0.2879 1.3534 -0.9384 H 1 noname 0.0625 42 H17 -1.4482 -5.7839 6.4633 H 1 noname 0.0625 43 H18 -3.8226 -4.6195 3.0784 H 1 noname 0.0625 44 H19 3.5696 -1.6324 -0.0407 H 1 noname 0.0622 45 H20 1.9931 2.3038 -0.7280 H 1 noname 0.0622 46 H21 -1.3028 -8.0918 5.5674 H 1 noname 0.0622 47 H22 -3.6772 -6.9275 2.1825 H 1 noname 0.0622 48 H23 3.9219 0.8108 -0.2791 H 1 noname 0.0622 49 H24 -2.4173 -8.6636 3.4270 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 15 1 15 12 16 2 16 12 17 1 17 15 18 2 18 15 19 1 19 16 20 1 20 17 21 2 21 18 22 1 22 19 23 2 23 20 24 2 24 21 24 1 25 22 25 2 26 23 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 11 37 1 39 11 38 1 40 14 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 22 46 1 48 23 47 1 49 24 48 1 50 25 49 1 @SUBSTRUCTURE 1 noname 1