@MOLECULE DB02732 79 83 1 SMALL USER_CHARGES @ATOM 1 P1 8.1875 -3.6712 2.4946 P 1 noname 0.0386 2 O1 7.4401 -4.6883 3.2386 O.2 1 noname -0.1917 3 O2 7.3931 -2.2908 2.7139 O.3 1 noname -0.1016 4 O3 8.2811 -4.2463 1.0049 O.3 1 noname -0.1495 5 O4 9.6351 -3.5937 3.1393 O.3 1 noname -0.1615 6 P2 8.1190 -0.8929 2.4294 P 1 noname -0.0967 7 C1 8.5615 -3.3547 -0.0651 C.3 1 noname 0.0916 8 O5 7.3247 0.1896 3.0321 O.2 1 noname -0.3582 9 O6 8.1193 -0.7240 0.8540 O.3 1 noname -0.2466 10 O7 9.5763 -0.8784 3.0534 O.3 1 noname -0.3582 11 C2 8.5907 -4.1610 -1.3708 C.3 1 noname 0.1173 12 C3 9.1086 0.1595 0.3503 C.3 1 noname 0.0788 13 O8 8.6714 -3.3265 -2.5278 O.3 1 noname -0.3196 14 C4 9.8195 -5.0718 -1.4495 C.3 1 noname 0.1174 15 C5 9.2307 -0.0857 -1.1612 C.3 1 noname 0.1119 16 C6 9.0668 -4.2265 -3.5754 C.3 1 noname 0.1745 17 O9 9.6771 -6.2579 -0.6697 O.3 1 noname -0.3871 18 C7 9.9164 -5.3675 -2.9549 C.3 1 noname 0.1595 19 O10 7.9515 -0.1928 -1.7973 O.3 1 noname -0.3483 20 C8 9.9643 1.0923 -1.7956 C.3 1 noname 0.1126 21 N1 9.6905 -3.5463 -4.6516 N.2 1 noname -0.0248 22 O11 9.4589 -6.6687 -3.3610 O.3 1 noname -0.3813 23 C9 8.1979 0.1711 -3.1566 C.3 1 noname 0.1590 24 O12 11.2988 0.7108 -2.1110 O.3 1 noname -0.3873 25 C10 9.1037 1.4100 -3.0183 C.3 1 noname 0.1258 26 C11 9.0483 -3.6002 -5.8813 C.2 1 noname 0.1800 27 C12 10.8804 -2.8658 -4.4574 C.2 1 noname 0.1574 28 N2 6.9560 0.2842 -3.8842 N.3 1 noname 0.0257 29 O13 9.8502 1.6548 -4.2024 O.3 1 noname -0.3857 30 C13 9.6161 -2.9606 -7.0257 C.2 1 noname 0.0761 31 C14 11.5384 -2.2084 -5.5374 C.2 1 noname 0.0456 32 C15 6.0917 -0.7202 -4.0819 C.2 1 noname 0.1238 33 C16 6.4139 1.3809 -4.4915 C.2 1 noname -0.0362 34 C17 10.8700 -2.2899 -6.7997 C.2 1 noname 0.0267 35 C18 9.0137 -2.9838 -8.2448 C.2 1 noname 0.0205 36 N3 6.1410 -2.0410 -3.6933 N.2 1 noname -0.2441 37 C19 5.0078 -0.2074 -4.7978 C.2 1 noname 0.0254 38 N4 5.2256 1.0926 -5.0503 N.2 1 noname -0.2172 39 C20 11.5069 -1.6448 -7.9442 C.3 1 noname 0.0321 40 O14 7.6981 -3.0491 -8.3298 O.3 1 noname -0.2587 41 N5 9.7197 -2.9423 -9.3057 N.2 1 noname -0.2332 42 C21 5.1040 -2.8729 -4.0042 C.2 1 noname 0.0503 43 C22 3.9367 -1.0604 -5.1153 C.2 1 noname 0.0729 44 C23 11.0446 -0.2636 -8.0437 C.2 1 noname 0.1334 45 N6 4.0328 -2.3664 -4.6997 N.2 1 noname -0.2575 46 N7 2.8686 -0.6192 -5.7936 N.3 1 noname -0.1031 47 O15 10.4502 0.1240 -9.0728 O.2 1 noname -0.2990 48 C24 11.2764 0.6651 -6.9413 C.3 1 noname -0.0054 49 H1 9.5598 -3.5977 4.0963 H 1 noname 0.2283 50 H2 7.7161 -2.6679 -0.1059 H 1 noname 0.0605 51 H3 9.5649 -2.9733 0.1241 H 1 noname 0.0605 52 H4 7.6449 -4.7003 -1.4224 H 1 noname 0.0659 53 H5 8.7161 1.1644 0.5059 H 1 noname 0.0593 54 H6 10.0432 -0.1400 0.8247 H 1 noname 0.0593 55 H7 10.7220 -4.6673 -0.9914 H 1 noname 0.0659 56 H8 9.7173 -1.0451 -1.3370 H 1 noname 0.0656 57 H9 8.1670 -4.5931 -4.0696 H 1 noname 0.1331 58 H10 9.7041 -6.0327 0.2632 H 1 noname 0.2106 59 H11 10.9438 -5.4667 -3.3051 H 1 noname 0.0724 60 H12 10.1461 1.9612 -1.1631 H 1 noname 0.0657 61 H13 9.2723 -7.1995 -2.5832 H 1 noname 0.2110 62 H14 8.6577 -0.6085 -3.7640 H 1 noname 0.0853 63 H15 11.7917 0.5699 -1.2993 H 1 noname 0.2106 64 H16 8.5909 2.3690 -2.9456 H 1 noname 0.0674 65 H17 8.1043 -4.1412 -5.9479 H 1 noname 0.1271 66 H18 11.3002 -2.8476 -3.4517 H 1 noname 0.1263 67 H19 10.1015 0.8183 -4.6009 H 1 noname 0.2107 68 H20 12.4838 -1.6818 -5.4074 H 1 noname 0.0684 69 H21 6.8746 2.3682 -4.5260 H 1 noname 0.1016 70 H22 12.5746 -1.6045 -7.7286 H 1 noname 0.0396 71 H23 11.1499 -2.1611 -8.8353 H 1 noname 0.0396 72 H24 7.3209 -3.0678 -7.4471 H 1 noname 0.2199 73 H25 9.9233 -3.8831 -9.6116 H 1 noname 0.1898 74 H26 5.1308 -3.9202 -3.7032 H 1 noname 0.1062 75 H27 2.8001 0.3555 -6.0493 H 1 noname 0.1258 76 H28 2.1321 -1.2613 -6.0493 H 1 noname 0.1258 77 H29 11.4687 0.1033 -6.0272 H 1 noname 0.0310 78 H30 12.1378 1.2927 -7.1699 H 1 noname 0.0310 79 H31 10.3959 1.2927 -6.8036 H 1 noname 0.0310 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 30 34 2 36 30 35 1 37 31 34 1 38 32 36 2 39 32 37 1 40 33 38 2 41 34 39 1 42 35 40 1 43 35 41 2 44 36 42 1 45 37 43 2 46 37 38 1 47 39 44 1 48 42 45 2 49 43 46 1 50 43 45 1 51 44 47 2 52 44 48 1 53 5 49 1 54 7 50 1 55 7 51 1 56 11 52 1 57 12 53 1 58 12 54 1 59 14 55 1 60 15 56 1 61 16 57 1 62 17 58 1 63 18 59 1 64 20 60 1 65 22 61 1 66 23 62 1 67 24 63 1 68 25 64 1 69 26 65 1 70 27 66 1 71 29 67 1 72 31 68 1 73 33 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 41 73 1 78 42 74 1 79 46 75 1 80 46 76 1 81 48 77 1 82 48 78 1 83 48 79 1 @SUBSTRUCTURE 1 noname 1