@MOLECULE DB03461 76 80 1 SMALL USER_CHARGES @ATOM 1 P1 4.9039 2.9647 -0.8224 P 1 noname 0.0386 2 O1 4.5804 2.1349 0.3410 O.2 1 noname -0.1917 3 O2 3.6861 2.7730 -1.8541 O.3 1 noname -0.1016 4 O3 6.3533 2.4689 -1.2830 O.3 1 noname -0.1495 5 O4 4.9788 4.4663 -0.3160 O.3 1 noname -0.1615 6 P2 3.4583 3.8317 -3.0329 P 1 noname -0.0967 7 C1 6.7936 2.7495 -2.6043 C.3 1 noname 0.0916 8 O5 2.1126 3.6376 -3.5963 O.2 1 noname -0.3582 9 O6 4.5405 3.4825 -4.1363 O.3 1 noname -0.2466 10 O7 3.5857 5.3153 -2.4890 O.3 1 noname -0.3582 11 C2 8.2017 2.1643 -2.7790 C.3 1 noname 0.1173 12 C3 4.8553 4.5477 -5.0191 C.3 1 noname 0.0788 13 O8 8.6546 2.2225 -4.1329 O.3 1 noname -0.3196 14 C4 9.2458 2.9449 -1.9752 C.3 1 noname 0.1174 15 C5 6.1586 4.1842 -5.7466 C.3 1 noname 0.1119 16 C6 10.0708 2.0030 -4.0326 C.3 1 noname 0.1745 17 O9 9.2334 2.6137 -0.5876 O.3 1 noname -0.3871 18 C7 10.5608 2.5430 -2.6625 C.3 1 noname 0.1595 19 O10 6.1622 2.8270 -6.2051 O.3 1 noname -0.3483 20 C8 6.3101 5.0847 -6.9691 C.3 1 noname 0.1140 21 N1 10.7683 2.5206 -5.1531 N.2 1 noname -0.0255 22 O11 11.3613 1.5816 -1.9539 O.3 1 noname -0.3813 23 C9 7.0819 2.8226 -7.2981 C.3 1 noname 0.1603 24 O12 7.2944 6.0799 -6.7110 O.3 1 noname -0.3873 25 C10 6.6977 4.0989 -8.0713 C.3 1 noname 0.1449 26 C11 11.4470 1.6039 -5.9449 C.2 1 noname 0.1784 27 C12 10.7540 3.8781 -5.4240 C.2 1 noname 0.1557 28 N2 7.0527 1.5503 -7.9801 N.3 1 noname 0.0257 29 O13 7.7556 4.5514 -8.9051 O.3 1 noname -0.1471 30 C13 12.1936 2.0395 -7.0824 C.2 1 noname 0.0694 31 C14 11.4804 4.4179 -6.5251 C.2 1 noname 0.0388 32 C15 7.3744 0.3759 -7.4214 C.2 1 noname 0.1238 33 C16 6.7026 1.2767 -9.2716 C.2 1 noname -0.0362 34 P3 7.3400 5.8641 -9.5949 P 1 noname 0.0169 35 C17 12.8645 1.1721 -7.8869 C.2 1 noname 0.0184 36 C18 12.1870 3.4598 -7.3185 C.2 1 noname 0.0171 37 N3 7.8028 0.0712 -6.1479 N.2 1 noname -0.2441 38 C19 7.1905 -0.6144 -8.3887 C.2 1 noname 0.0254 39 N4 6.7818 -0.0402 -9.5308 N.2 1 noname -0.2172 40 O14 8.4120 6.3226 -10.4399 O.2 1 noname -0.1962 41 O15 6.0820 5.6193 -10.4488 O.3 1 noname -0.1643 42 O16 7.0358 6.9311 -8.5270 O.3 1 noname -0.1643 43 O17 12.4213 -0.0615 -8.0422 O.3 1 noname -0.2589 44 N5 13.9215 1.5506 -8.4913 N.2 1 noname -0.2336 45 C20 8.0466 -1.2298 -5.8134 C.2 1 noname 0.0503 46 C21 7.4364 -1.9552 -8.0458 C.2 1 noname 0.0729 47 N6 7.8561 -2.2055 -6.7618 N.2 1 noname -0.2575 48 N7 7.2689 -2.9458 -8.9325 N.3 1 noname -0.1031 49 H1 4.9795 4.4806 0.6439 H 1 noname 0.2283 50 H2 6.1140 2.2084 -3.2628 H 1 noname 0.0605 51 H3 6.8641 3.8354 -2.6673 H 1 noname 0.0605 52 H4 8.1359 1.1122 -2.5016 H 1 noname 0.0659 53 H5 4.0481 4.5750 -5.7510 H 1 noname 0.0593 54 H6 5.0449 5.4132 -4.3842 H 1 noname 0.0593 55 H7 9.0628 4.0169 -1.9020 H 1 noname 0.0659 56 H8 6.9955 4.2521 -5.0516 H 1 noname 0.0656 57 H9 10.2618 0.9371 -4.1573 H 1 noname 0.1331 58 H10 9.2325 1.6591 -0.4864 H 1 noname 0.2106 59 H11 11.2958 3.3477 -2.6814 H 1 noname 0.0724 60 H12 5.4561 5.7081 -7.2339 H 1 noname 0.0658 61 H13 11.2540 1.7104 -1.0086 H 1 noname 0.2110 62 H14 8.1338 2.8160 -7.0125 H 1 noname 0.0853 63 H15 7.4002 6.1870 -5.7629 H 1 noname 0.2106 64 H16 5.9268 3.9805 -8.8327 H 1 noname 0.0688 65 H17 11.3939 0.5492 -5.6752 H 1 noname 0.1271 66 H18 10.1693 4.5236 -4.7686 H 1 noname 0.1263 67 H19 11.4944 5.4855 -6.7443 H 1 noname 0.0681 68 H20 6.3967 2.0203 -10.0075 H 1 noname 0.1016 69 H21 12.7616 3.8393 -8.1635 H 1 noname 0.0634 70 H22 5.3280 5.4725 -9.8731 H 1 noname 0.2283 71 H23 7.1447 6.5493 -7.6530 H 1 noname 0.2283 72 H24 12.2779 -0.4608 -7.1810 H 1 noname 0.2199 73 H25 14.6255 1.8027 -7.8124 H 1 noname 0.1898 74 H26 8.3864 -1.4843 -4.8095 H 1 noname 0.1062 75 H27 6.3433 -3.1733 -9.2666 H 1 noname 0.1258 76 H28 8.0682 -3.4650 -9.2666 H 1 noname 0.1258 @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 29 34 1 36 30 35 1 37 30 36 2 38 31 36 1 39 32 37 2 40 32 38 1 41 33 39 2 42 34 40 2 43 34 41 1 44 34 42 1 45 35 43 1 46 35 44 2 47 37 45 1 48 38 46 2 49 38 39 1 50 45 47 2 51 46 48 1 52 46 47 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 31 67 1 72 33 68 1 73 36 69 1 74 41 70 1 75 42 71 1 76 43 72 1 77 44 73 1 78 45 74 1 79 48 75 1 80 48 76 1 @SUBSTRUCTURE 1 noname 1