@MOLECULE DB02557 71 73 1 SMALL USER_CHARGES @ATOM 1 P1 4.7484 -5.9203 -0.8394 P 1 noname -0.0625 2 O1 5.3942 -7.1192 -1.3976 O.2 1 noname -0.2285 3 O2 4.6602 -6.0059 0.7705 O.3 1 noname -0.1550 4 O3 3.2641 -5.8164 -1.3904 O.3 1 noname -0.1875 5 N1 5.6443 -4.6248 -1.2940 N.3 1 noname -0.0046 6 C1 3.7284 -7.0223 1.2781 C.3 1 noname 0.1999 7 C2 5.1848 -3.3269 -0.8105 C.3 1 noname 0.0840 8 O4 3.4789 -6.7994 2.7161 O.3 1 noname -0.3432 9 C3 4.2696 -8.4582 0.9503 C.3 1 noname 0.1342 10 C4 3.9133 -3.0548 -1.3980 C.2 1 noname 0.0308 11 C5 6.2427 -2.3226 -1.2859 C.3 1 noname -0.0269 12 C6 3.4320 -7.8950 3.7042 C.3 1 noname 0.0866 13 O5 3.1823 -9.3687 0.8778 O.3 1 noname -0.3849 14 C7 5.2469 -8.9086 2.0653 C.3 1 noname 0.1133 15 O6 3.5234 -3.7874 -2.4245 O.3 1 noname -0.2600 16 N2 3.1402 -2.1397 -0.9777 N.2 1 noname -0.2151 17 C8 7.6026 -2.6945 -0.6915 C.3 1 noname -0.0451 18 C9 4.4849 -9.0161 3.4321 C.3 1 noname 0.1087 19 C10 2.0294 -8.5061 3.7220 C.3 1 noname -0.0359 20 O7 5.7975 -10.1737 1.7295 O.3 1 noname -0.3873 21 C11 1.9459 -1.9934 -1.6190 C.3 1 noname 0.1419 22 C12 8.6576 -1.6929 -1.1655 C.3 1 noname -0.0627 23 C13 7.5178 -2.6615 0.8358 C.3 1 noname -0.0627 24 O8 5.4244 -9.0514 4.4963 O.3 1 noname -0.3875 25 C14 2.0827 -0.8085 -2.5997 C.2 1 noname 0.1479 26 C15 0.8974 -1.8739 -0.4918 C.3 1 noname 0.0064 27 O9 1.9134 -0.9885 -3.8250 O.2 1 noname -0.2467 28 O10 2.3853 0.4218 -2.1337 O.3 1 noname -0.2117 29 C16 -0.4608 -1.6479 -0.9689 C.2 1 noname -0.0313 30 C17 -1.0566 -0.4170 -1.2415 C.2 1 noname -0.0321 31 C18 -1.3826 -2.6538 -1.3150 C.2 1 noname -0.1056 32 C19 -2.3215 -0.7349 -1.7781 C.2 1 noname -0.0886 33 C20 -0.5960 0.9262 -1.0983 C.2 1 noname -0.0399 34 N3 -2.4862 -2.0618 -1.8046 N.3 1 noname -0.0759 35 C21 -3.2205 0.2884 -2.2147 C.2 1 noname -0.0440 36 C22 -1.4857 1.9507 -1.5425 C.2 1 noname -0.0540 37 C23 -2.7729 1.6321 -2.0893 C.2 1 noname -0.0512 38 H1 2.6512 -5.7735 -0.6528 H 1 noname 0.2273 39 H2 6.4748 -4.6262 -1.8687 H 1 noname 0.1386 40 H3 2.7606 -6.8668 0.8014 H 1 noname 0.0960 41 H4 5.0137 -3.3120 0.2659 H 1 noname 0.0562 42 H5 4.7368 -8.5121 -0.0330 H 1 noname 0.0683 43 H6 6.3289 -2.4425 -2.3658 H 1 noname 0.0290 44 H7 5.9705 -1.3546 -0.8650 H 1 noname 0.0290 45 H8 3.6631 -7.4092 4.6522 H 1 noname 0.0629 46 H9 2.9018 -9.6035 1.7653 H 1 noname 0.2108 47 H10 6.1068 -8.2414 2.1260 H 1 noname 0.0658 48 H11 3.6072 -4.7179 -2.2037 H 1 noname 0.2196 49 H12 7.8802 -3.6966 -1.0184 H 1 noname 0.0298 50 H13 3.9645 -9.9735 3.4567 H 1 noname 0.0656 51 H14 1.7073 -8.6464 4.7539 H 1 noname 0.0258 52 H15 1.3354 -7.8377 3.2125 H 1 noname 0.0258 53 H16 2.0463 -9.4695 3.2125 H 1 noname 0.0258 54 H17 6.0070 -10.6550 2.5333 H 1 noname 0.2106 55 H18 1.7303 -2.8769 -2.2199 H 1 noname 0.0665 56 H19 9.1390 -1.2358 -0.3010 H 1 noname 0.0233 57 H20 9.4054 -2.2101 -1.7666 H 1 noname 0.0233 58 H21 8.1799 -0.9192 -1.7666 H 1 noname 0.0233 59 H22 7.4965 -3.6810 1.2207 H 1 noname 0.0233 60 H23 8.3869 -2.1399 1.2368 H 1 noname 0.0233 61 H24 6.6097 -2.1399 1.1381 H 1 noname 0.0233 62 H25 5.6212 -9.9642 4.7193 H 1 noname 0.2106 63 H26 0.8574 -2.8417 0.0080 H 1 noname 0.0344 64 H27 1.1436 -0.9768 0.0764 H 1 noname 0.0344 65 H28 2.3824 0.4101 -1.1737 H 1 noname 0.2213 66 H29 -1.2598 -3.7325 -1.2183 H 1 noname 0.0792 67 H30 0.3809 1.1567 -0.6733 H 1 noname 0.0629 68 H31 -3.3106 -2.5395 -2.1399 H 1 noname 0.1522 69 H32 -4.2030 0.0545 -2.6247 H 1 noname 0.0642 70 H33 -1.1773 2.9931 -1.4628 H 1 noname 0.0622 71 H34 -3.4310 2.4358 -2.4196 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 6 3 1 6 7 5 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 1 15 10 16 2 16 11 17 1 17 12 18 1 18 12 19 1 19 14 20 1 20 14 18 1 21 21 16 1 22 17 22 1 23 17 23 1 24 18 24 1 25 21 25 1 26 21 26 1 27 25 27 2 28 25 28 1 29 26 29 1 30 29 30 1 31 29 31 2 32 30 32 2 33 30 33 1 34 31 34 1 35 32 35 1 36 32 34 1 37 33 36 2 38 35 37 2 39 36 37 1 40 4 38 1 41 5 39 1 42 6 40 1 43 7 41 1 44 9 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 13 46 1 49 14 47 1 50 15 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 21 55 1 58 22 56 1 59 22 57 1 60 22 58 1 61 23 59 1 62 23 60 1 63 23 61 1 64 24 62 1 65 26 63 1 66 26 64 1 67 28 65 1 68 31 66 1 69 33 67 1 70 34 68 1 71 35 69 1 72 36 70 1 73 37 71 1 @SUBSTRUCTURE 1 noname 1