@MOLECULE DB01450 65 70 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8596 -0.1537 -3.3025 O.3 1 noname -0.2591 2 C1 -4.0591 -1.2389 -2.5000 C.2 1 noname 0.0246 3 C2 -2.4226 -0.1014 -3.5701 C.3 1 noname 0.1041 4 C3 -5.2569 -1.6743 -1.8617 C.2 1 noname 0.0180 5 C4 -2.8872 -1.9727 -2.2874 C.2 1 noname -0.0149 6 C5 -1.6171 1.1443 -3.0255 C.3 1 noname 0.1010 7 C6 -1.7643 -1.3889 -2.9807 C.3 1 noname 0.0565 8 O2 -6.4033 -0.9839 -2.0396 O.3 1 noname -0.2767 9 C7 -5.2483 -2.8441 -1.0305 C.2 1 noname -0.0286 10 C8 -2.7826 -3.0064 -1.3145 C.2 1 noname -0.0561 11 O3 -2.1655 2.3006 -3.6478 O.3 1 noname -0.3749 12 C9 -0.0908 0.9046 -3.4398 C.3 1 noname 0.0197 13 C10 -1.7922 1.2160 -1.4543 C.3 1 noname -0.0203 14 C11 -0.6319 -1.0750 -1.8895 C.3 1 noname -0.0008 15 C12 -1.2938 -2.2724 -4.1854 C.3 1 noname -0.0273 16 C13 -4.0023 -3.5076 -0.7705 C.2 1 noname -0.0639 17 C14 -1.4476 -3.3281 -0.7244 C.3 1 noname 0.0162 18 C15 -2.0264 2.1909 -5.0567 C.3 1 noname 0.0365 19 C16 0.8534 2.1185 -3.4312 C.3 1 noname 0.0677 20 C17 0.5392 -0.2685 -2.5860 C.3 1 noname -0.0367 21 C18 -1.1422 -0.0543 -0.7777 C.3 1 noname -0.0423 22 C19 -0.2323 -2.5064 -1.3370 C.3 1 noname 0.0200 23 C20 -0.4346 -3.4782 -3.7252 C.3 1 noname -0.0008 24 O4 0.3717 3.0992 -4.3382 O.3 1 noname -0.3896 25 C21 2.2557 1.6769 -3.8549 C.3 1 noname -0.0243 26 C22 0.9094 2.7111 -2.0218 C.3 1 noname -0.0357 27 N1 0.3721 -3.2779 -2.4758 N.3 1 noname -0.3024 28 C23 2.1997 1.0843 -5.2644 C.3 1 noname -0.0534 29 C24 0.8472 -4.5722 -1.9896 C.3 1 noname -0.0130 30 C25 3.6020 0.6428 -5.6880 C.3 1 noname -0.0653 31 H1 -2.4434 -0.0284 -4.6574 H 1 noname 0.0649 32 H2 -6.7772 -0.7587 -1.1845 H 1 noname 0.2183 33 H3 -6.1759 -3.2238 -0.6023 H 1 noname 0.0651 34 H4 -0.1307 0.6708 -4.5037 H 1 noname 0.0363 35 H5 -1.2183 2.0781 -1.1145 H 1 noname 0.0297 36 H6 -2.8626 1.1613 -1.2560 H 1 noname 0.0297 37 H7 -2.1958 -2.6966 -4.6265 H 1 noname 0.0290 38 H8 -0.6353 -1.6462 -4.7874 H 1 noname 0.0290 39 H9 -3.9820 -4.4044 -0.1513 H 1 noname 0.0626 40 H10 -1.5343 -3.0309 0.3207 H 1 noname 0.0332 41 H11 -1.2824 -4.3743 -0.9816 H 1 noname 0.0332 42 H12 -1.9986 1.1383 -5.3382 H 1 noname 0.0529 43 H13 -2.8726 2.6752 -5.5441 H 1 noname 0.0529 44 H14 -1.1012 2.6752 -5.3692 H 1 noname 0.0529 45 H15 1.0202 -0.9493 -3.2883 H 1 noname 0.0278 46 H16 1.1224 0.1957 -1.7906 H 1 noname 0.0278 47 H17 -0.2585 0.2981 -0.2457 H 1 noname 0.0274 48 H18 -1.9418 -0.5567 -0.2333 H 1 noname 0.0274 49 H19 0.5084 -2.3877 -0.5461 H 1 noname 0.0476 50 H20 -1.1396 -4.2707 -3.4742 H 1 noname 0.0430 51 H21 0.3059 -3.6358 -4.5093 H 1 noname 0.0430 52 H22 0.0083 3.8391 -3.8462 H 1 noname 0.2108 53 H23 2.8644 2.5790 -3.9168 H 1 noname 0.0296 54 H24 2.5467 0.8680 -3.1848 H 1 noname 0.0296 55 H25 0.9385 1.9044 -1.2893 H 1 noname 0.0260 56 H26 1.8041 3.3256 -1.9212 H 1 noname 0.0260 57 H27 0.0255 3.3256 -1.8506 H 1 noname 0.0260 58 H28 1.5910 0.1823 -5.2025 H 1 noname 0.0265 59 H29 1.9086 1.8933 -5.9345 H 1 noname 0.0265 60 H30 0.8476 -4.5731 -0.8996 H 1 noname 0.0394 61 H31 0.1887 -5.3610 -2.3534 H 1 noname 0.0394 62 H32 1.8596 -4.7476 -2.3534 H 1 noname 0.0394 63 H33 4.2064 0.4524 -4.8012 H 1 noname 0.0230 64 H34 3.5319 -0.2683 -6.2824 H 1 noname 0.0230 65 H35 4.0666 1.4295 -6.2824 H 1 noname 0.0230 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 7 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 19 12 1 21 12 20 1 22 13 21 1 23 14 22 1 24 14 20 1 25 14 21 1 26 15 23 1 27 17 22 1 28 19 24 1 29 19 25 1 30 19 26 1 31 22 27 1 32 23 27 1 33 25 28 1 34 27 29 1 35 28 30 1 36 3 31 1 37 8 32 1 38 9 33 1 39 12 34 1 40 13 35 1 41 13 36 1 42 15 37 1 43 15 38 1 44 16 39 1 45 17 40 1 46 17 41 1 47 18 42 1 48 18 43 1 49 18 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 26 57 1 63 28 58 1 64 28 59 1 65 29 60 1 66 29 61 1 67 29 62 1 68 30 63 1 69 30 64 1 70 30 65 1 @SUBSTRUCTURE 1 noname 1