@MOLECULE DB01969 92 94 1 SMALL USER_CHARGES @ATOM 1 S1 14.9896 5.8435 -9.7180 S.3 1 noname -0.1517 2 C1 13.5147 6.7841 -10.1420 C.3 1 noname 0.0617 3 C2 14.6711 4.8600 -8.2445 C.3 1 noname 0.0135 4 C3 13.7731 7.5818 -11.3372 C.2 1 noname 0.2142 5 C4 15.9248 4.0605 -7.8841 C.3 1 noname 0.0506 6 O1 13.6769 8.8272 -11.2903 O.2 1 noname -0.2572 7 C5 14.1439 6.9248 -12.5872 C.3 1 noname 0.4505 8 N1 15.6815 3.3092 -6.7584 N.2 1 noname -0.2307 9 F1 15.3780 7.3677 -12.9877 F 1 noname -0.1633 10 F2 13.2164 7.2219 -13.5522 F 1 noname -0.1633 11 F3 14.1853 5.5679 -12.3956 F 1 noname -0.1633 12 C6 16.5974 2.5622 -6.2803 C.2 1 noname 0.0181 13 O2 17.7792 2.5100 -6.8659 O.3 1 noname -0.2652 14 C7 16.3443 1.7809 -5.1096 C.3 1 noname 0.0312 15 C8 17.5980 0.9814 -4.7492 C.3 1 noname 0.0491 16 N2 17.3547 0.2301 -3.6236 N.2 1 noname -0.2205 17 C9 18.2706 -0.5169 -3.1454 C.2 1 noname 0.0326 18 O3 19.4524 -0.5691 -3.7310 O.3 1 noname -0.2575 19 C10 18.0175 -1.2982 -1.9747 C.3 1 noname 0.1249 20 O4 18.9253 -0.9223 -0.9495 O.3 1 noname -0.3838 21 C11 18.2029 -2.7813 -2.3015 C.3 1 noname 0.0229 22 C12 17.9321 -3.6173 -1.0490 C.3 1 noname 0.0705 23 C13 17.2248 -3.1863 -3.4062 C.3 1 noname -0.0547 24 C14 19.6371 -3.0236 -2.7762 C.3 1 noname -0.0547 25 O5 18.1042 -4.9938 -1.3523 O.3 1 noname -0.1470 26 P1 17.8316 -5.8352 -0.0915 P 1 noname 0.0666 27 O6 18.0061 -7.2311 -0.3991 O.2 1 noname -0.1857 28 O7 16.3881 -5.5913 0.3862 O.3 1 noname -0.0271 29 O8 18.8161 -5.4275 1.0203 O.3 1 noname -0.1576 30 P2 16.1155 -6.4326 1.6469 P 1 noname 0.0671 31 O9 14.7657 -6.2046 2.0936 O.2 1 noname -0.1856 32 O10 16.3021 -7.9255 1.3180 O.3 1 noname -0.1456 33 O11 17.1000 -6.0250 2.7588 O.3 1 noname -0.1575 34 C15 16.0508 -8.7013 2.4805 C.3 1 noname 0.0915 35 C16 16.2362 -10.1845 2.1537 C.3 1 noname 0.1143 36 O12 17.5549 -10.4073 1.7173 O.3 1 noname -0.3482 37 C17 16.0357 -11.0153 3.4230 C.3 1 noname 0.1318 38 C18 17.7403 -11.7866 1.9856 C.3 1 noname 0.1590 39 O13 14.8229 -11.7472 3.3230 O.3 1 noname -0.1482 40 C19 17.2160 -11.9826 3.4099 C.3 1 noname 0.1271 41 N3 19.0857 -12.1791 1.7014 N.3 1 noname 0.0257 42 P3 13.6450 -10.7688 3.1585 P 1 noname 0.0165 43 O14 16.7402 -13.3120 3.5604 O.3 1 noname -0.3856 44 C20 19.6869 -12.0271 0.5000 C.2 1 noname 0.1238 45 C21 20.0171 -12.7235 2.5416 C.2 1 noname -0.0362 46 O15 12.4152 -11.5109 3.0571 O.2 1 noname -0.1963 47 O16 13.5807 -9.8329 4.3799 O.3 1 noname -0.1643 48 O17 13.8468 -9.9326 1.8812 O.3 1 noname -0.1643 49 N4 19.2269 -11.5468 -0.6952 N.2 1 noname -0.2441 50 C22 21.0094 -12.4570 0.6838 C.2 1 noname 0.0254 51 N5 21.1983 -12.8940 1.9237 N.2 1 noname -0.2172 52 C23 20.0963 -11.4564 -1.7559 C.2 1 noname 0.0503 53 C24 21.8966 -12.3553 -0.4050 C.2 1 noname 0.0729 54 N6 21.3984 -11.8551 -1.5728 N.2 1 noname -0.2575 55 N7 23.1775 -12.7343 -0.2988 N.3 1 noname -0.1031 56 H1 12.7187 6.1117 -10.4619 H 1 noname 0.0464 57 H2 13.3177 7.5384 -9.3802 H 1 noname 0.0464 58 H3 14.5278 5.5216 -7.3901 H 1 noname 0.0399 59 H4 13.9288 4.0949 -8.4718 H 1 noname 0.0399 60 H5 16.1104 3.3314 -8.6729 H 1 noname 0.0523 61 H6 16.7094 4.7582 -7.5912 H 1 noname 0.0523 62 H7 18.4669 2.4796 -6.1967 H 1 noname 0.2195 63 H8 16.1638 2.5001 -4.3107 H 1 noname 0.0372 64 H9 15.5648 1.0734 -5.3923 H 1 noname 0.0372 65 H10 17.7836 0.2523 -5.5380 H 1 noname 0.0520 66 H11 18.3826 1.6791 -4.4564 H 1 noname 0.0520 67 H12 20.1401 -0.5995 -3.0618 H 1 noname 0.2196 68 H13 17.0148 -1.0553 -1.6230 H 1 noname 0.0697 69 H14 19.2886 -1.7105 -0.5391 H 1 noname 0.2111 70 H15 18.7020 -3.3830 -0.3138 H 1 noname 0.0583 71 H16 16.8792 -3.5060 -0.7899 H 1 noname 0.0583 72 H17 17.1729 -4.2735 -3.4649 H 1 noname 0.0238 73 H18 16.2361 -2.7870 -3.1804 H 1 noname 0.0238 74 H19 17.5687 -2.7870 -4.3603 H 1 noname 0.0238 75 H20 20.2920 -3.1343 -1.9119 H 1 noname 0.0238 76 H21 19.6722 -3.9322 -3.3774 H 1 noname 0.0238 77 H22 19.9687 -2.1771 -3.3774 H 1 noname 0.0238 78 H23 19.1795 -6.2157 1.4307 H 1 noname 0.2283 79 H24 17.4634 -6.8132 3.1692 H 1 noname 0.2283 80 H25 16.8227 -8.4138 3.1944 H 1 noname 0.0605 81 H26 14.9999 -8.5367 2.7183 H 1 noname 0.0605 82 H27 15.5797 -10.4867 1.3378 H 1 noname 0.0657 83 H28 15.9241 -10.4387 4.3412 H 1 noname 0.0671 84 H29 17.2225 -12.4310 1.2752 H 1 noname 0.0853 85 H30 17.9407 -11.8761 4.2171 H 1 noname 0.0674 86 H31 16.6653 -13.5213 4.4943 H 1 noname 0.2107 87 H32 19.8387 -12.9906 3.5832 H 1 noname 0.1016 88 H33 13.5384 -10.3573 5.1829 H 1 noname 0.2283 89 H34 13.9654 -10.5189 1.1303 H 1 noname 0.2283 90 H35 19.7605 -11.0768 -2.7209 H 1 noname 0.1062 91 H36 23.4120 -13.7159 -0.2587 H 1 noname 0.1258 92 H37 23.9083 -12.0384 -0.2587 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 7 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 12 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 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 2 56 1 59 2 57 1 60 3 58 1 61 3 59 1 62 5 60 1 63 5 61 1 64 13 62 1 65 14 63 1 66 14 64 1 67 15 65 1 68 15 66 1 69 18 67 1 70 19 68 1 71 20 69 1 72 22 70 1 73 22 71 1 74 23 72 1 75 23 73 1 76 23 74 1 77 24 75 1 78 24 76 1 79 24 77 1 80 29 78 1 81 33 79 1 82 34 80 1 83 34 81 1 84 35 82 1 85 37 83 1 86 38 84 1 87 40 85 1 88 43 86 1 89 45 87 1 90 47 88 1 91 48 89 1 92 52 90 1 93 55 91 1 94 55 92 1 @SUBSTRUCTURE 1 noname 1