@MOLECULE 102445147 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5699 -5.7332 2.6507 O.2 1 noname -0.2893 2 N1 -7.9243 -6.0331 6.2207 N.3 1 noname -0.3021 3 N2 -9.7320 -11.6723 6.8629 N.3 1 noname -0.0889 4 N3 -3.7717 -6.0781 1.8278 N.3 1 noname -0.0629 5 N4 -3.9909 -7.6723 -0.6607 N.3 1 noname -0.3037 6 N5 -1.2285 -5.5997 6.0526 N.1 1 noname -0.1918 7 C1 -6.7116 -8.1805 6.5670 C.3 1 noname 0.0280 8 C2 -7.9707 -7.4816 5.8924 C.3 1 noname 0.0203 9 C3 -5.3571 -6.0864 5.8308 C.3 1 noname -0.0262 10 C4 -5.4951 -7.6344 5.7988 C.3 1 noname -0.0407 11 C5 -6.7187 -5.3414 5.6756 C.3 1 noname 0.0012 12 C6 -9.3508 -8.0504 6.3260 C.3 1 noname 0.0254 13 C7 -6.7893 -9.6725 6.6565 C.2 1 noname -0.0326 14 C8 -4.4877 -5.6101 4.6468 C.3 1 noname -0.0247 15 C9 -8.0933 -10.2030 6.6637 C.2 1 noname -0.0318 16 C10 -9.2853 -9.5105 6.5223 C.2 1 noname -0.0351 17 C11 -9.1309 -5.3800 5.7157 C.3 1 noname -0.0130 18 C12 -3.1678 -6.3650 4.3506 C.3 1 noname 0.1201 19 C13 -8.3932 -11.5455 6.8783 C.2 1 noname -0.0901 20 C14 -5.7199 -10.6140 6.8763 C.2 1 noname -0.0521 21 C15 -10.3001 -10.4552 6.6532 C.2 1 noname -0.1297 22 C16 -7.3366 -12.4796 7.0857 C.2 1 noname -0.0480 23 C17 -5.9925 -11.9996 7.0779 C.2 1 noname -0.0508 24 C18 -2.7544 -6.0356 2.9114 C.2 1 noname 0.0512 25 C19 -2.0557 -5.9261 5.3266 C.1 1 noname 0.0695 26 C20 -2.9322 -5.7118 0.6256 C.3 1 noname 0.0186 27 C21 -4.6521 -7.3053 1.7552 C.3 1 noname 0.0186 28 C22 -4.3314 -8.3208 0.6400 C.3 1 noname 0.0113 29 C23 -3.3016 -6.3442 -0.7460 C.3 1 noname 0.0113 30 C24 -3.3027 -8.6347 -1.5196 C.3 1 noname -0.0132 31 H1 -6.6107 -7.8342 7.6012 H 1 noname 0.0368 32 H2 -7.9616 -7.6116 4.7970 H 1 noname 0.0476 33 H3 -4.8519 -5.7981 6.7579 H 1 noname 0.0316 34 H4 -5.5364 -7.9742 4.7640 H 1 noname 0.0276 35 H5 -4.5831 -8.0644 6.2130 H 1 noname 0.0276 36 H6 -6.8826 -5.0990 4.6256 H 1 noname 0.0433 37 H7 -6.6553 -4.3466 6.1164 H 1 noname 0.0433 38 H8 -10.0948 -7.8193 5.5636 H 1 noname 0.0333 39 H9 -9.7013 -7.6135 7.2611 H 1 noname 0.0333 40 H10 -5.0950 -5.5716 3.7424 H 1 noname 0.0288 41 H11 -4.2425 -4.5612 4.8131 H 1 noname 0.0288 42 H12 -9.0968 -4.3175 5.9566 H 1 noname 0.0394 43 H13 -10.0087 -5.8297 6.1796 H 1 noname 0.0394 44 H14 -9.1866 -5.5058 4.6344 H 1 noname 0.0394 45 H15 -3.2755 -7.4575 4.4120 H 1 noname 0.0557 46 H16 -4.7546 -10.2846 6.8877 H 1 noname 0.0625 47 H17 -11.3010 -10.2659 6.6007 H 1 noname 0.0792 48 H18 -10.2172 -12.5036 6.9829 H 1 noname 0.1522 49 H19 -7.5366 -13.4684 7.2363 H 1 noname 0.0642 50 H20 -5.2211 -12.6521 7.2176 H 1 noname 0.0623 51 H21 -2.8929 -4.6270 0.5268 H 1 noname 0.0449 52 H22 -1.9166 -6.0031 0.8936 H 1 noname 0.0449 53 H23 -5.6957 -6.9999 1.6793 H 1 noname 0.0449 54 H24 -4.5785 -7.8393 2.7026 H 1 noname 0.0449 55 H25 -5.1815 -8.9888 0.5014 H 1 noname 0.0443 56 H26 -3.9216 -5.6486 -1.3116 H 1 noname 0.0443 57 H27 -2.4220 -6.4314 -1.3838 H 1 noname 0.0443 58 H28 -3.4529 -8.8914 0.9413 H 1 noname 0.0443 59 H29 -3.0540 -8.1612 -2.4694 H 1 noname 0.0394 60 H30 -3.9527 -9.4909 -1.6996 H 1 noname 0.0394 61 H31 -2.3881 -8.9694 -1.0301 H 1 noname 0.0394 @BOND 1 1 24 2 2 2 8 1 3 2 11 1 4 2 17 1 5 3 19 1 6 3 21 1 7 3 48 1 8 4 24 1 9 4 26 1 10 4 27 1 11 5 28 1 12 5 29 1 13 5 30 1 14 6 25 3 15 7 8 1 16 7 10 1 17 7 13 1 18 7 31 1 19 8 12 1 20 8 32 1 21 9 10 1 22 9 11 1 23 9 14 1 24 9 33 1 25 10 34 1 26 10 35 1 27 11 36 1 28 11 37 1 29 12 16 1 30 12 38 1 31 12 39 1 32 13 15 2 33 13 20 1 34 14 18 1 35 14 40 1 36 14 41 1 37 15 16 1 38 15 19 1 39 16 21 2 40 17 42 1 41 17 43 1 42 17 44 1 43 18 24 1 44 18 25 1 45 18 45 1 46 19 22 2 47 20 23 2 48 20 46 1 49 21 47 1 50 22 23 1 51 22 49 1 52 23 50 1 53 26 29 1 54 26 51 1 55 26 52 1 56 27 28 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 58 1 61 29 56 1 62 29 57 1 63 30 59 1 64 30 60 1 65 30 61 1 @SUBSTRUCTURE 1 noname 1