@MOLECULE DB03059 94 96 1 SMALL USER_CHARGES @ATOM 1 S1 16.6860 5.8916 -6.7947 S.3 1 noname -0.0279 2 C1 17.3916 7.4556 -6.5739 C.2 1 noname 0.1316 3 C2 17.8843 4.6244 -6.3495 C.3 1 noname 0.0139 4 O1 16.7260 8.4829 -6.8270 O.2 1 noname -0.2808 5 C3 18.7645 7.5756 -6.0920 C.3 1 noname 0.0752 6 C4 17.2603 3.2412 -6.5447 C.3 1 noname 0.0122 7 C5 19.6798 7.5924 -7.2293 C.2 1 noname 0.1362 8 N1 18.1990 2.2485 -6.1960 N.3 1 noname -0.0795 9 O2 20.5590 6.7104 -7.3371 O.2 1 noname -0.2978 10 C6 19.5683 8.6393 -8.2408 C.3 1 noname -0.0052 11 C7 17.8699 0.9529 -6.2888 C.2 1 noname 0.0380 12 O3 16.6827 0.5965 -6.1270 O.2 1 noname -0.2965 13 C8 18.8978 -0.0424 -6.5790 C.3 1 noname 0.0342 14 C9 18.2614 -1.4328 -6.6303 C.3 1 noname 0.0110 15 N2 19.2541 -2.3941 -6.9105 N.3 1 noname -0.0705 16 C10 18.9250 -3.6897 -7.0034 C.2 1 noname 0.0521 17 O4 17.9669 -4.1404 -6.3389 O.2 1 noname -0.2866 18 C11 19.6854 -4.5750 -7.8806 C.3 1 noname 0.1345 19 O5 19.6015 -4.1031 -9.2173 O.3 1 noname -0.3831 20 C12 19.1081 -5.9898 -7.8021 C.3 1 noname 0.0236 21 C13 19.9050 -6.9175 -8.7214 C.3 1 noname 0.0706 22 C14 19.1985 -6.4982 -6.3619 C.3 1 noname -0.0547 23 C15 17.6436 -5.9683 -8.2444 C.3 1 noname -0.0547 24 O6 19.3692 -8.2305 -8.6485 O.3 1 noname -0.1470 25 P1 20.1713 -9.1644 -9.5738 P 1 noname 0.0666 26 O7 19.6280 -10.4959 -9.4999 O.2 1 noname -0.1857 27 O8 21.6454 -9.1860 -9.1286 O.3 1 noname -0.0271 28 O9 20.0803 -8.6526 -11.0235 O.3 1 noname -0.1576 29 P2 22.4475 -10.1198 -10.0540 P 1 noname 0.0671 30 O10 23.8258 -10.1400 -9.6377 O.2 1 noname -0.1856 31 O11 21.8664 -11.5438 -9.9749 O.3 1 noname -0.1456 32 O12 22.3565 -9.6080 -11.5036 O.3 1 noname -0.1575 33 C16 22.6060 -12.4048 -10.8282 C.3 1 noname 0.0915 34 C17 22.0287 -13.8196 -10.7496 C.3 1 noname 0.1143 35 O13 20.6821 -13.7998 -11.1563 O.3 1 noname -0.3482 36 C18 22.7794 -14.7315 -11.7224 C.3 1 noname 0.1318 37 C19 20.4614 -15.1406 -11.5596 C.3 1 noname 0.1590 38 O14 23.5790 -15.6485 -10.9902 O.3 1 noname -0.1482 39 C20 21.6646 -15.4881 -12.4391 C.3 1 noname 0.1271 40 N3 19.1527 -15.2908 -12.1158 N.3 1 noname 0.0257 41 P3 24.5923 -14.8721 -10.1288 P 1 noname 0.0165 42 O15 21.9169 -16.8836 -12.3661 O.3 1 noname -0.3856 43 C21 18.0077 -14.9844 -11.4654 C.2 1 noname 0.1238 44 C22 18.7943 -15.7127 -13.3663 C.2 1 noname -0.0362 45 O16 25.4032 -15.8020 -9.3863 O.2 1 noname -0.1963 46 O17 25.4938 -14.0189 -11.0404 O.3 1 noname -0.1643 47 O18 23.8368 -13.9543 -9.1497 O.3 1 noname -0.1643 48 N4 17.7737 -14.5308 -10.1964 N.2 1 noname -0.2441 49 C23 16.9785 -15.1976 -12.3942 C.2 1 noname 0.0254 50 N5 17.4633 -15.6556 -13.5428 N.2 1 noname -0.2172 51 C24 16.4833 -14.2473 -9.8177 C.2 1 noname 0.0503 52 C25 15.6595 -14.8987 -12.0019 C.2 1 noname 0.0729 53 N6 15.4751 -14.4330 -10.7326 N.2 1 noname -0.2575 54 N7 14.6277 -15.0649 -12.8406 N.3 1 noname -0.1031 55 H1 18.7114 4.6411 -7.0592 H 1 noname 0.0398 56 H2 18.0837 4.6730 -5.2790 H 1 noname 0.0398 57 H3 18.8446 8.5496 -5.6093 H 1 noname 0.0436 58 H4 18.9804 6.6684 -5.5277 H 1 noname 0.0436 59 H5 16.4455 3.1319 -5.8290 H 1 noname 0.0441 60 H6 17.0732 3.1000 -7.6092 H 1 noname 0.0441 61 H7 19.1294 2.4709 -5.8719 H 1 noname 0.1309 62 H8 19.4651 9.6078 -7.7514 H 1 noname 0.0310 63 H9 20.4632 8.6402 -8.8630 H 1 noname 0.0310 64 H10 18.6932 8.4516 -8.8630 H 1 noname 0.0310 65 H11 19.2650 0.1886 -7.5790 H 1 noname 0.0374 66 H12 19.5810 -0.0242 -5.7298 H 1 noname 0.0374 67 H13 17.8971 -1.6768 -5.6323 H 1 noname 0.0438 68 H14 17.5812 -1.4640 -7.4814 H 1 noname 0.0438 69 H15 20.2242 -2.1487 -7.0480 H 1 noname 0.1310 70 H16 20.7375 -4.5324 -7.5988 H 1 noname 0.0704 71 H17 19.5638 -4.8504 -9.8187 H 1 noname 0.2111 72 H18 19.7434 -6.5942 -9.7497 H 1 noname 0.0583 73 H19 20.9183 -6.9946 -8.3272 H 1 noname 0.0583 74 H20 19.1986 -7.5882 -6.3607 H 1 noname 0.0238 75 H21 20.1189 -6.1343 -5.9052 H 1 noname 0.0238 76 H22 18.3424 -6.1343 -5.7937 H 1 noname 0.0238 77 H23 16.9988 -5.9589 -7.3656 H 1 noname 0.0238 78 H24 17.4574 -5.0755 -8.8413 H 1 noname 0.0238 79 H25 17.4313 -6.8553 -8.8413 H 1 noname 0.0238 80 H26 20.0426 -9.3999 -11.6249 H 1 noname 0.2283 81 H27 22.3187 -10.3553 -12.1050 H 1 noname 0.2283 82 H28 22.4393 -12.0277 -11.8372 H 1 noname 0.0605 83 H29 23.6142 -12.4281 -10.4147 H 1 noname 0.0605 84 H30 22.0419 -14.1873 -9.7236 H 1 noname 0.0657 85 H31 23.4874 -14.2256 -12.3788 H 1 noname 0.0671 86 H32 20.3676 -15.8274 -10.7185 H 1 noname 0.0853 87 H33 21.5597 -15.3016 -13.5079 H 1 noname 0.0674 88 H34 21.9655 -17.1523 -11.4458 H 1 noname 0.2107 89 H35 19.4890 -16.0549 -14.1333 H 1 noname 0.1016 90 H36 26.0702 -13.4734 -10.5003 H 1 noname 0.2283 91 H37 24.0455 -14.2079 -8.2477 H 1 noname 0.2283 92 H38 16.2644 -13.8832 -8.8139 H 1 noname 0.1062 93 H39 14.0998 -14.2640 -13.1567 H 1 noname 0.1258 94 H40 14.3780 -15.9911 -13.1567 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 11 12 2 12 11 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 16 18 1 18 18 19 1 19 18 20 1 20 20 21 1 21 20 22 1 22 20 23 1 23 21 24 1 24 24 25 1 25 25 26 2 26 25 27 1 27 25 28 1 28 27 29 1 29 29 30 2 30 29 31 1 31 29 32 1 32 31 33 1 33 34 33 1 34 34 35 1 35 34 36 1 36 35 37 1 37 36 38 1 38 36 39 1 39 37 40 1 40 37 39 1 41 38 41 1 42 39 42 1 43 40 43 1 44 40 44 1 45 41 45 2 46 41 46 1 47 41 47 1 48 43 48 2 49 43 49 1 50 44 50 2 51 48 51 1 52 49 52 2 53 49 50 1 54 51 53 2 55 52 54 1 56 52 53 1 57 3 55 1 58 3 56 1 59 5 57 1 60 5 58 1 61 6 59 1 62 6 60 1 63 8 61 1 64 10 62 1 65 10 63 1 66 10 64 1 67 13 65 1 68 13 66 1 69 14 67 1 70 14 68 1 71 15 69 1 72 18 70 1 73 19 71 1 74 21 72 1 75 21 73 1 76 22 74 1 77 22 75 1 78 22 76 1 79 23 77 1 80 23 78 1 81 23 79 1 82 28 80 1 83 32 81 1 84 33 82 1 85 33 83 1 86 34 84 1 87 36 85 1 88 37 86 1 89 39 87 1 90 42 88 1 91 44 89 1 92 46 90 1 93 47 91 1 94 51 92 1 95 54 93 1 96 54 94 1 @SUBSTRUCTURE 1 noname 1