@MOLECULE DB03612 96 98 1 SMALL USER_CHARGES @ATOM 1 S1 16.6266 5.6721 -6.7510 S.3 1 noname -0.0296 2 C1 17.4595 7.1869 -6.6820 C.2 1 noname 0.1294 3 C2 17.7287 4.3562 -6.2088 C.3 1 noname 0.0139 4 O1 16.8731 8.2384 -7.0183 O.2 1 noname -0.2824 5 C3 18.8472 7.2371 -6.2311 C.3 1 noname 0.0424 6 C4 16.9922 3.0166 -6.2698 C.3 1 noname 0.0122 7 C5 19.7801 7.0701 -7.4323 C.3 1 noname 0.0590 8 N1 17.8555 1.9858 -5.8450 N.3 1 noname -0.0795 9 O2 21.1298 7.1190 -6.9937 O.3 1 noname -0.3928 10 C6 19.5283 8.1985 -8.4344 C.3 1 noname -0.0385 11 C7 17.4219 0.7182 -5.8159 C.2 1 noname 0.0380 12 O3 16.2137 0.4756 -5.6068 O.2 1 noname -0.2965 13 C8 18.3608 -0.3795 -6.0283 C.3 1 noname 0.0342 14 C9 17.6143 -1.7124 -5.9451 C.3 1 noname 0.0110 15 N2 18.5211 -2.7725 -6.1502 N.3 1 noname -0.0705 16 C10 18.0875 -4.0401 -6.1211 C.2 1 noname 0.0521 17 O4 17.1103 -4.3501 -5.4059 O.2 1 noname -0.2866 18 C11 18.7566 -5.0591 -6.9246 C.3 1 noname 0.1345 19 O5 18.6833 -4.7030 -8.2972 O.3 1 noname -0.3831 20 C12 18.0698 -6.4094 -6.7106 C.3 1 noname 0.0236 21 C13 18.7709 -7.4773 -7.5527 C.3 1 noname 0.0706 22 C14 18.1487 -6.7931 -5.2316 C.3 1 noname -0.0547 23 C15 16.6029 -6.3082 -7.1337 C.3 1 noname -0.0547 24 O6 18.1334 -8.7306 -7.3541 O.3 1 noname -0.1470 25 P1 18.8391 -9.8054 -8.2017 P 1 noname 0.0666 26 O7 18.1927 -11.0763 -8.0003 O.2 1 noname -0.1857 27 O8 20.3156 -9.9073 -7.7758 O.3 1 noname -0.0271 28 O9 18.7597 -9.4192 -9.6903 O.3 1 noname -0.1576 29 P2 21.0213 -10.9821 -8.6234 P 1 noname 0.0671 30 O10 22.4019 -11.0774 -8.2252 O.2 1 noname -0.1856 31 O11 20.3300 -12.3413 -8.4080 O.3 1 noname -0.1456 32 O12 20.9419 -10.5959 -10.1120 O.3 1 noname -0.1575 33 C16 20.9807 -13.3324 -9.1895 C.3 1 noname 0.0915 34 C17 20.2939 -14.6827 -8.9756 C.3 1 noname 0.1143 35 O13 18.9451 -14.5896 -9.3646 O.3 1 noname -0.3482 36 C18 20.9491 -15.7359 -9.8717 C.3 1 noname 0.1318 37 C19 18.6097 -15.9385 -9.6420 C.3 1 noname 0.1590 38 O14 21.6877 -16.6461 -9.0702 O.3 1 noname -0.1482 39 C20 19.7630 -16.4600 -10.5022 C.3 1 noname 0.1271 40 N3 17.2820 -16.0306 -10.1650 N.3 1 noname 0.0257 41 P3 22.7772 -15.8811 -8.2960 P 1 noname 0.0165 42 O15 19.9043 -17.8593 -10.3065 O.3 1 noname -0.3856 43 C21 16.1787 -15.5752 -9.5299 C.2 1 noname 0.1238 44 C22 16.8654 -16.5317 -11.3672 C.2 1 noname -0.0362 45 O16 23.5262 -16.8041 -7.4832 O.2 1 noname -0.1963 46 O17 23.7252 -15.1889 -9.2929 O.3 1 noname -0.1643 47 O18 22.1178 -14.8211 -7.3942 O.3 1 noname -0.1643 48 N4 16.0078 -14.9927 -8.3042 N.2 1 noname -0.2441 49 C23 15.1170 -15.7857 -10.4219 C.2 1 noname 0.0254 50 N5 15.5399 -16.3823 -11.5306 N.2 1 noname -0.2172 51 C24 14.7523 -14.5723 -7.9357 C.2 1 noname 0.0503 52 C25 13.8344 -15.3466 -10.0409 C.2 1 noname 0.0729 53 N6 13.7139 -14.7561 -8.8166 N.2 1 noname -0.2575 54 N7 12.7757 -15.5023 -10.8474 N.3 1 noname -0.1031 55 H1 18.5398 4.2422 -6.9280 H 1 noname 0.0398 56 H2 17.9533 4.4837 -5.1498 H 1 noname 0.0398 57 H3 18.9974 8.2413 -5.8347 H 1 noname 0.0382 58 H4 18.9840 6.3700 -5.5850 H 1 noname 0.0382 59 H5 16.1861 3.0383 -5.5364 H 1 noname 0.0441 60 H6 16.7726 2.7968 -7.3146 H 1 noname 0.0441 61 H7 19.6599 6.0913 -7.8966 H 1 noname 0.0602 62 H8 18.8071 2.1596 -5.5547 H 1 noname 0.1309 63 H9 21.1546 7.1199 -6.0340 H 1 noname 0.2104 64 H10 19.3219 9.1234 -7.8957 H 1 noname 0.0257 65 H11 20.4104 8.3319 -9.0606 H 1 noname 0.0257 66 H12 18.6731 7.9442 -9.0606 H 1 noname 0.0257 67 H13 18.7248 -0.2692 -7.0498 H 1 noname 0.0374 68 H14 19.0605 -0.3413 -5.1934 H 1 noname 0.0374 69 H15 17.2523 -1.8359 -4.9244 H 1 noname 0.0438 70 H16 16.9165 -1.7638 -6.7808 H 1 noname 0.0438 71 H17 19.5046 -2.6202 -6.3222 H 1 noname 0.1310 72 H18 19.8142 -5.0774 -6.6617 H 1 noname 0.0704 73 H19 18.6547 -5.4989 -8.8332 H 1 noname 0.2111 74 H20 18.6146 -7.2349 -8.6038 H 1 noname 0.0583 75 H21 19.7826 -7.6013 -7.1665 H 1 noname 0.0583 76 H22 18.1537 -7.8791 -5.1378 H 1 noname 0.0238 77 H23 19.0630 -6.3868 -4.7992 H 1 noname 0.0238 78 H24 17.2856 -6.3868 -4.7043 H 1 noname 0.0238 79 H25 15.9711 -6.2646 -6.2466 H 1 noname 0.0238 80 H26 16.4576 -5.4061 -7.7280 H 1 noname 0.0238 81 H27 16.3350 -7.1818 -7.7280 H 1 noname 0.0238 82 H28 18.7311 -10.2151 -10.2263 H 1 noname 0.2283 83 H29 20.9133 -11.3918 -10.6480 H 1 noname 0.2283 84 H30 20.8241 -13.0344 -10.2262 H 1 noname 0.0605 85 H31 21.9921 -13.4008 -8.7890 H 1 noname 0.0605 86 H32 20.2986 -14.9573 -7.9208 H 1 noname 0.0657 87 H33 21.6817 -15.3498 -10.5806 H 1 noname 0.0671 88 H34 18.4785 -16.5377 -8.7409 H 1 noname 0.0853 89 H35 19.6514 -16.3616 -11.5820 H 1 noname 0.0674 90 H36 19.9236 -18.0506 -9.3660 H 1 noname 0.2107 91 H37 17.5147 -16.9963 -12.1093 H 1 noname 0.1016 92 H38 24.3954 -14.6995 -8.8102 H 1 noname 0.2283 93 H39 22.2607 -15.0509 -6.4731 H 1 noname 0.2283 94 H40 14.5837 -14.1035 -6.9661 H 1 noname 0.1062 95 H41 12.2495 -14.6955 -11.1514 H 1 noname 0.1258 96 H42 12.5040 -16.4263 -11.1514 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 1 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 7 61 1 64 8 62 1 65 9 63 1 66 10 64 1 67 10 65 1 68 10 66 1 69 13 67 1 70 13 68 1 71 14 69 1 72 14 70 1 73 15 71 1 74 18 72 1 75 19 73 1 76 21 74 1 77 21 75 1 78 22 76 1 79 22 77 1 80 22 78 1 81 23 79 1 82 23 80 1 83 23 81 1 84 28 82 1 85 32 83 1 86 33 84 1 87 33 85 1 88 34 86 1 89 36 87 1 90 37 88 1 91 39 89 1 92 42 90 1 93 44 91 1 94 46 92 1 95 47 93 1 96 51 94 1 97 54 95 1 98 54 96 1 @SUBSTRUCTURE 1 noname 1