@MOLECULE DB03699 95 97 1 SMALL USER_CHARGES @ATOM 1 S1 16.6369 5.8825 -6.6866 S.3 1 noname -0.0303 2 C1 17.3763 7.4401 -6.5440 C.2 1 noname 0.1285 3 C2 17.8647 4.6045 -6.3717 C.3 1 noname 0.0139 4 O1 16.6967 8.4735 -6.7249 O.2 1 noname -0.2830 5 C3 18.7940 7.5475 -6.2122 C.3 1 noname 0.0259 6 C4 17.2108 3.2270 -6.4978 C.3 1 noname 0.0122 7 C5 19.6199 7.5567 -7.5002 C.3 1 noname 0.0412 8 N1 18.1725 2.2258 -6.2511 N.3 1 noname -0.0795 9 C6 21.0376 7.6641 -7.1685 C.2 1 noname 0.1350 10 C7 17.8236 0.9333 -6.3071 C.2 1 noname 0.0380 11 O2 21.8316 6.7647 -7.5195 O.2 1 noname -0.2558 12 O3 21.4911 8.7349 -6.4826 O.3 1 noname -0.2188 13 O4 16.6575 0.5876 -6.0186 O.2 1 noname -0.2965 14 C8 18.8054 -0.0713 -6.7052 C.3 1 noname 0.0342 15 C9 18.1546 -1.4559 -6.6869 C.3 1 noname 0.0110 16 N2 19.1028 -2.4260 -7.0713 N.3 1 noname -0.0705 17 C10 18.7539 -3.7186 -7.1274 C.2 1 noname 0.0521 18 O5 17.8687 -4.1607 -6.3636 O.2 1 noname -0.2866 19 C11 19.4077 -4.6105 -8.0806 C.3 1 noname 0.1345 20 O6 19.1852 -4.1376 -9.4009 O.3 1 noname -0.3831 21 C12 18.8295 -6.0200 -7.9395 C.3 1 noname 0.0236 22 C13 19.5147 -6.9547 -8.9383 C.3 1 noname 0.0706 23 C14 19.0693 -6.5296 -6.5169 C.3 1 noname -0.0547 24 C15 17.3262 -5.9851 -8.2221 C.3 1 noname -0.0547 25 O7 18.9780 -8.2628 -8.8074 O.3 1 noname -0.1470 26 P1 19.6676 -9.2037 -9.8128 P 1 noname 0.0666 27 O8 19.1234 -10.5302 -9.6800 O.2 1 noname -0.1857 28 O9 21.1807 -9.2387 -9.5283 O.3 1 noname -0.0271 29 O10 19.4262 -8.6907 -11.2447 O.3 1 noname -0.1576 30 P2 21.8704 -10.1796 -10.5337 P 1 noname 0.0671 31 O11 23.2852 -10.2124 -10.2678 O.2 1 noname -0.1856 32 O12 21.2883 -11.5982 -10.3917 O.3 1 noname -0.1456 33 O13 21.6290 -9.6666 -11.9656 O.3 1 noname -0.1575 34 C16 21.9242 -12.4658 -11.3188 C.3 1 noname 0.0915 35 C17 21.3460 -13.8752 -11.1777 C.3 1 noname 0.1143 36 O14 19.9637 -13.8432 -11.4376 O.3 1 noname -0.3482 37 C18 21.9796 -14.7937 -12.2248 C.3 1 noname 0.1318 38 C19 19.6889 -15.1818 -11.8139 C.3 1 noname 0.1590 39 O15 22.8449 -15.7181 -11.5820 O.3 1 noname -0.1482 40 C20 20.7876 -15.5400 -12.8172 C.3 1 noname 0.1271 41 N3 18.3267 -15.3200 -12.2263 N.3 1 noname 0.0257 42 P3 23.9517 -14.9511 -10.8348 P 1 noname 0.0165 43 O16 21.0336 -16.9378 -12.7707 O.3 1 noname -0.3856 44 C21 17.2610 -15.0034 -11.4570 C.2 1 noname 0.1238 45 C22 17.8324 -15.7383 -13.4308 C.2 1 noname -0.0362 46 O17 24.8292 -15.8885 -10.1830 O.2 1 noname -0.1963 47 O18 24.7578 -14.1059 -11.8385 O.3 1 noname -0.1643 48 O19 23.3140 -14.0268 -9.7810 O.3 1 noname -0.1643 49 N4 17.1686 -14.5480 -10.1706 N.2 1 noname -0.2441 50 C23 16.1361 -15.2070 -12.2699 C.2 1 noname 0.0254 51 N5 16.4907 -15.6691 -13.4635 N.2 1 noname -0.2172 52 C24 15.9290 -14.2529 -9.6558 C.2 1 noname 0.0503 53 C25 14.8696 -14.8963 -11.7385 C.2 1 noname 0.0729 54 N6 14.8267 -14.4292 -10.4571 N.2 1 noname -0.2575 55 N7 13.7524 -15.0529 -12.4615 N.3 1 noname -0.1031 56 H1 18.6109 4.6139 -7.1661 H 1 noname 0.0398 57 H2 18.1782 4.6510 -5.3288 H 1 noname 0.0398 58 H3 18.9174 8.5198 -5.7351 H 1 noname 0.0361 59 H4 19.0442 6.6373 -5.6672 H 1 noname 0.0361 60 H5 16.4765 3.1249 -5.6987 H 1 noname 0.0441 61 H6 16.9092 3.0878 -7.5360 H 1 noname 0.0441 62 H7 19.4965 6.5844 -7.9773 H 1 noname 0.0377 63 H8 19.3697 8.4669 -8.0452 H 1 noname 0.0377 64 H9 19.1343 2.4397 -6.0289 H 1 noname 0.1309 65 H10 21.4193 8.5653 -5.5405 H 1 noname 0.2213 66 H11 19.0652 0.1567 -7.7390 H 1 noname 0.0374 67 H12 19.5759 -0.0594 -5.9343 H 1 noname 0.0374 68 H13 17.8974 -1.6968 -5.6554 H 1 noname 0.0438 69 H14 17.3867 -1.4807 -7.4601 H 1 noname 0.0438 70 H15 20.0547 -2.1894 -7.3123 H 1 noname 0.1310 71 H16 20.4843 -4.5776 -7.9133 H 1 noname 0.0704 72 H17 19.0849 -4.8844 -9.9957 H 1 noname 0.2111 73 H18 19.2465 -6.6297 -9.9436 H 1 noname 0.0583 74 H19 20.5637 -7.0411 -8.6551 H 1 noname 0.0583 75 H20 19.0693 -7.6196 -6.5166 H 1 noname 0.0238 76 H21 20.0323 -6.1661 -6.1583 H 1 noname 0.0238 77 H22 18.2771 -6.1661 -5.8624 H 1 noname 0.0238 78 H23 16.7795 -5.9725 -7.2792 H 1 noname 0.0238 79 H24 17.0847 -5.0893 -8.7942 H 1 noname 0.0238 80 H25 17.0435 -6.8688 -8.7942 H 1 noname 0.0238 81 H26 19.3260 -9.4376 -11.8395 H 1 noname 0.2283 82 H27 21.5287 -10.4135 -12.5604 H 1 noname 0.2283 83 H28 21.6537 -12.0869 -12.3043 H 1 noname 0.0605 84 H29 22.9708 -12.4983 -11.0159 H 1 noname 0.0605 85 H30 21.4658 -14.2433 -10.1587 H 1 noname 0.0657 86 H31 22.6176 -14.2940 -12.9538 H 1 noname 0.0671 87 H32 19.6797 -15.8679 -10.9670 H 1 noname 0.0853 88 H33 20.5703 -15.3522 -13.8687 H 1 noname 0.0674 89 H34 21.0839 -17.2236 -11.8556 H 1 noname 0.2107 90 H35 18.4377 -16.0866 -14.2677 H 1 noname 0.1016 91 H36 25.3325 -13.5034 -11.3606 H 1 noname 0.2283 92 H37 23.5332 -14.3445 -8.9020 H 1 noname 0.2283 93 H38 15.8223 -13.8870 -8.6345 H 1 noname 0.1062 94 H39 13.2099 -14.2457 -12.7340 H 1 noname 0.1258 95 H40 13.4527 -15.9781 -12.7340 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 8 10 1 10 9 11 2 11 9 12 1 12 10 13 2 13 10 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 2 18 17 19 1 19 19 20 1 20 19 21 1 21 21 22 1 22 21 23 1 23 21 24 1 24 22 25 1 25 25 26 1 26 26 27 2 27 26 28 1 28 26 29 1 29 28 30 1 30 30 31 2 31 30 32 1 32 30 33 1 33 32 34 1 34 35 34 1 35 35 36 1 36 35 37 1 37 36 38 1 38 37 39 1 39 37 40 1 40 38 41 1 41 38 40 1 42 39 42 1 43 40 43 1 44 41 44 1 45 41 45 1 46 42 46 2 47 42 47 1 48 42 48 1 49 44 49 2 50 44 50 1 51 45 51 2 52 49 52 1 53 50 53 2 54 50 51 1 55 52 54 2 56 53 55 1 57 53 54 1 58 3 56 1 59 3 57 1 60 5 58 1 61 5 59 1 62 6 60 1 63 6 61 1 64 7 62 1 65 7 63 1 66 8 64 1 67 12 65 1 68 14 66 1 69 14 67 1 70 15 68 1 71 15 69 1 72 16 70 1 73 19 71 1 74 20 72 1 75 22 73 1 76 22 74 1 77 23 75 1 78 23 76 1 79 23 77 1 80 24 78 1 81 24 79 1 82 24 80 1 83 29 81 1 84 33 82 1 85 34 83 1 86 34 84 1 87 35 85 1 88 37 86 1 89 38 87 1 90 40 88 1 91 43 89 1 92 45 90 1 93 47 91 1 94 48 92 1 95 52 93 1 96 55 94 1 97 55 95 1 @SUBSTRUCTURE 1 noname 1