@MOLECULE DB04495 75 78 1 SMALL USER_CHARGES @ATOM 1 P1 10.3007 10.9601 0.9816 P 1 noname 0.0288 2 O1 11.1217 10.1514 1.8450 O.2 1 noname -0.1935 3 O2 9.1710 11.6063 1.8049 O.3 1 noname -0.1179 4 O3 9.6906 10.0763 -0.1222 O.3 1 noname -0.1625 5 O4 11.1625 12.0626 0.3386 O.3 1 noname -0.1625 6 C1 8.4013 12.3645 0.9955 C.2 1 noname 0.0106 7 C2 7.3005 11.8040 0.3582 C.2 1 noname -0.0097 8 C3 8.7097 13.7056 0.7993 C.2 1 noname -0.0097 9 C4 6.5080 12.5847 -0.4753 C.2 1 noname -0.0417 10 C5 7.9172 14.4862 -0.0341 C.2 1 noname -0.0417 11 C6 6.8163 13.9258 -0.6714 C.2 1 noname -0.0498 12 C7 5.9839 14.7458 -1.5468 C.3 1 noname 0.0026 13 C8 6.5375 16.1715 -1.5883 C.3 1 noname 0.1202 14 N1 6.5310 16.7028 -0.3201 N.2 1 noname -0.2244 15 C9 5.7222 16.9747 -2.4457 C.2 1 noname 0.0342 16 C10 7.4060 17.5683 0.0130 C.2 1 noname 0.0192 17 O5 4.4406 17.1379 -2.1749 O.3 1 noname -0.2581 18 N2 6.2331 17.5331 -3.4717 N.2 1 noname -0.2134 19 O6 8.3180 17.9543 -0.8596 O.3 1 noname -0.2659 20 C11 7.3992 18.1208 1.3320 C.3 1 noname -0.0002 21 C12 5.4492 18.3053 -4.2962 C.3 1 noname 0.1260 22 C13 5.4565 17.7053 -5.7285 C.2 1 noname 0.0557 23 C14 5.9892 19.7490 -4.3144 C.3 1 noname -0.0219 24 O7 4.4029 17.5482 -6.3826 O.2 1 noname -0.2864 25 N3 6.7927 17.3256 -6.2828 N.3 1 noname -0.0590 26 C15 7.5353 19.8925 -4.3523 C.3 1 noname -0.0495 27 C16 7.7293 18.4390 -6.6182 C.3 1 noname 0.0062 28 C17 7.3695 16.1697 -5.5644 C.3 1 noname 0.0309 29 C18 8.4005 19.2321 -5.4746 C.3 1 noname -0.0398 30 C19 8.4163 15.4474 -6.2916 C.2 1 noname -0.0470 31 C20 8.1547 14.8625 -7.5767 C.2 1 noname -0.0485 32 C21 9.6937 15.4780 -5.6855 C.2 1 noname -0.0485 33 C22 9.2694 14.3360 -8.2894 C.2 1 noname -0.0450 34 C23 10.7891 14.9416 -6.4173 C.2 1 noname -0.0450 35 C24 10.6083 14.3592 -7.7314 C.2 1 noname -0.0401 36 C25 11.7507 13.7668 -8.4482 C.2 1 noname -0.0409 37 C26 13.0902 13.7509 -7.8801 C.2 1 noname -0.0477 38 C27 11.5850 13.1363 -9.7488 C.2 1 noname -0.0477 39 C28 14.1928 13.1358 -8.5387 C.2 1 noname -0.0576 40 C29 12.6640 12.5114 -10.4372 C.2 1 noname -0.0576 41 C30 13.9428 12.5252 -9.8051 C.2 1 noname -0.0607 42 H1 9.8151 9.1515 0.1030 H 1 noname 0.2283 43 H2 11.5743 12.5894 1.0275 H 1 noname 0.2283 44 H3 7.0587 10.7524 0.5120 H 1 noname 0.0650 45 H4 9.5729 14.1451 1.2991 H 1 noname 0.0650 46 H5 5.6447 12.1452 -0.9750 H 1 noname 0.0626 47 H6 8.1590 15.5379 -0.1879 H 1 noname 0.0626 48 H7 6.0908 14.3220 -2.5453 H 1 noname 0.0342 49 H8 5.0024 14.7873 -1.0745 H 1 noname 0.0342 50 H9 7.5709 16.2402 -1.9281 H 1 noname 0.0645 51 H10 4.3141 17.1540 -1.2234 H 1 noname 0.2196 52 H11 9.0902 18.2811 -0.3920 H 1 noname 0.2195 53 H12 7.3955 17.3133 2.0641 H 1 noname 0.0317 54 H13 8.2885 18.7351 1.4731 H 1 noname 0.0317 55 H14 6.5085 18.7351 1.4640 H 1 noname 0.0317 56 H15 4.4640 18.2524 -3.8328 H 1 noname 0.0649 57 H16 5.6329 20.1767 -5.2515 H 1 noname 0.0293 58 H17 5.6786 20.1834 -3.3641 H 1 noname 0.0293 59 H18 7.6956 20.9623 -4.4861 H 1 noname 0.0268 60 H19 7.8661 19.4022 -3.4367 H 1 noname 0.0268 61 H20 8.5455 17.9445 -7.1450 H 1 noname 0.0435 62 H21 7.1014 19.1606 -7.1408 H 1 noname 0.0435 63 H22 7.8616 16.5837 -4.6843 H 1 noname 0.0486 64 H23 6.5535 15.4566 -5.4477 H 1 noname 0.0486 65 H24 8.8822 20.0695 -5.9794 H 1 noname 0.0280 66 H25 9.0047 18.4886 -4.9548 H 1 noname 0.0280 67 H26 7.1491 14.8198 -7.9950 H 1 noname 0.0626 68 H27 9.8293 15.8999 -4.6896 H 1 noname 0.0626 69 H28 9.0952 13.9088 -9.2770 H 1 noname 0.0629 70 H29 11.7802 14.9775 -5.9651 H 1 noname 0.0629 71 H30 13.2766 14.2223 -6.9152 H 1 noname 0.0629 72 H31 10.6069 13.1319 -10.2299 H 1 noname 0.0629 73 H32 15.1870 13.1326 -8.0919 H 1 noname 0.0622 74 H33 12.5170 12.0411 -11.4094 H 1 noname 0.0622 75 H34 14.7746 12.0425 -10.3181 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 20 1 21 21 18 1 22 21 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 1 27 25 27 1 28 25 28 1 29 26 29 1 30 27 29 1 31 28 30 1 32 30 31 2 33 30 32 1 34 31 33 1 35 32 34 2 36 33 35 2 37 34 35 1 38 35 36 1 39 36 37 2 40 36 38 1 41 37 39 1 42 38 40 2 43 39 41 2 44 40 41 1 45 4 42 1 46 5 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 10 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 17 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 28 63 1 67 28 64 1 68 29 65 1 69 29 66 1 70 31 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 37 71 1 75 38 72 1 76 39 73 1 77 40 74 1 78 41 75 1 @SUBSTRUCTURE 1 noname 1