@MOLECULE 76968190 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.6493 -11.0422 -8.5443 O.3 1 noname -0.3932 2 O2 -7.2229 -15.5561 7.2195 O.3 1 noname -0.2766 3 N1 -3.3589 -10.1944 -3.0146 N.3 1 noname -0.3007 4 N2 -1.9230 -11.4748 -5.2900 N.3 1 noname -0.3006 5 N3 -5.0204 -11.8544 5.1421 N.3 1 noname -0.1304 6 N4 -6.8277 -10.0479 6.4349 N.2 1 noname -0.2470 7 C1 -2.4701 -9.3711 -3.9011 C.3 1 noname 0.0111 8 C2 -3.5783 -11.6359 -3.3944 C.3 1 noname 0.0111 9 C3 -2.1237 -9.9846 -5.3058 C.3 1 noname 0.0111 10 C4 -2.3906 -12.3141 -4.1302 C.3 1 noname 0.0111 11 C5 -2.9366 -10.0054 -1.6050 C.3 1 noname -0.0017 12 C6 -0.5231 -11.7811 -5.5801 C.3 1 noname 0.0008 13 C7 -4.0450 -10.4156 -0.6251 C.3 1 noname -0.0404 14 C8 -0.1562 -11.2316 -6.9600 C.3 1 noname -0.0144 15 C9 -3.4688 -10.6509 0.7516 C.3 1 noname -0.0520 16 C10 -4.6379 -11.2203 1.5392 C.3 1 noname -0.0520 17 C11 1.3088 -11.5521 -7.2635 C.3 1 noname 0.0525 18 C12 -4.1768 -11.2121 2.9816 C.3 1 noname -0.0403 19 C13 -5.3520 -11.7448 3.7700 C.3 1 noname 0.0001 20 C14 2.2025 -10.9059 -6.2031 C.3 1 noname -0.0389 21 C15 -5.9756 -12.3021 5.9878 C.2 1 noname 0.0218 22 C16 -6.9236 -11.4182 6.5713 C.2 1 noname -0.0022 23 C17 -6.0682 -13.7036 6.2452 C.2 1 noname -0.0142 24 C18 -8.0251 -11.9593 7.3333 C.2 1 noname 0.0179 25 C19 -7.1422 -14.2267 6.9994 C.2 1 noname 0.0060 26 C20 -8.1376 -13.3620 7.5273 C.2 1 noname -0.0252 27 C21 -8.9698 -11.0603 7.8987 C.2 1 noname -0.0563 28 C22 -8.8233 -9.6600 7.7349 C.2 1 noname -0.0355 29 C23 -7.7204 -9.1697 6.9863 C.2 1 noname -0.0356 30 C24 -7.9692 -16.1643 6.1757 C.3 1 noname 0.0423 31 H1 -2.9065 -8.3812 -4.0346 H 1 noname 0.0443 32 H2 -1.5306 -9.2741 -3.3571 H 1 noname 0.0443 33 H3 -4.4780 -11.7181 -4.0041 H 1 noname 0.0443 34 H4 -3.7790 -12.2145 -2.4927 H 1 noname 0.0443 35 H5 -2.9101 -9.7315 -6.0168 H 1 noname 0.0443 36 H6 -1.2184 -9.4992 -5.6705 H 1 noname 0.0443 37 H7 -2.6998 -13.2945 -4.4925 H 1 noname 0.0443 38 H8 -1.5521 -12.4054 -3.4398 H 1 noname 0.0443 39 H9 -2.6753 -8.9600 -1.4411 H 1 noname 0.0430 40 H10 -2.0439 -10.5937 -1.3927 H 1 noname 0.0430 41 H11 -0.3776 -12.8613 -5.5686 H 1 noname 0.0431 42 H12 0.1136 -11.3207 -4.8246 H 1 noname 0.0431 43 H13 -4.5237 -11.3285 -0.9795 H 1 noname 0.0279 44 H14 -4.8351 -9.6654 -0.5940 H 1 noname 0.0279 45 H15 -0.7929 -11.6920 -7.7155 H 1 noname 0.0306 46 H16 -0.3017 -10.1514 -6.9714 H 1 noname 0.0306 47 H17 -2.6748 -11.3951 0.6909 H 1 noname 0.0267 48 H18 -3.0501 -9.7497 1.1996 H 1 noname 0.0267 49 H19 -5.5026 -10.5656 1.4304 H 1 noname 0.0267 50 H20 -4.9333 -12.2121 1.1970 H 1 noname 0.0267 51 H21 1.4543 -12.6323 -7.2521 H 1 noname 0.0597 52 H22 -3.9666 -10.1880 3.2901 H 1 noname 0.0279 53 H23 -3.2996 -11.8375 3.1471 H 1 noname 0.0279 54 H24 -6.2020 -11.0723 3.6542 H 1 noname 0.0432 55 H25 -5.6328 -12.7390 3.4225 H 1 noname 0.0432 56 H26 1.9411 -11.2974 -5.2200 H 1 noname 0.0256 57 H27 2.0570 -9.8257 -6.2145 H 1 noname 0.0256 58 H28 3.2462 -11.1343 -6.4194 H 1 noname 0.0256 59 H29 1.0769 -11.4561 -9.2235 H 1 noname 0.2104 60 H30 -4.2223 -12.3970 5.2395 H 1 noname 0.1281 61 H31 -5.3525 -14.3327 5.8813 H 1 noname 0.0667 62 H32 -8.9292 -13.7462 8.0432 H 1 noname 0.0657 63 H33 -9.7613 -11.4266 8.4277 H 1 noname 0.0630 64 H34 -9.4980 -9.0157 8.1475 H 1 noname 0.0638 65 H35 -7.5941 -8.1655 6.8599 H 1 noname 0.0839 66 H36 -8.0343 -17.2378 6.3534 H 1 noname 0.0535 67 H37 -8.9723 -15.7387 6.1506 H 1 noname 0.0535 68 H38 -7.4738 -15.9834 5.2218 H 1 noname 0.0535 @BOND 1 17 1 1 2 1 59 1 3 2 25 1 4 2 30 1 5 3 7 1 6 3 8 1 7 3 11 1 8 4 9 1 9 4 10 1 10 4 12 1 11 5 19 1 12 5 21 1 13 5 60 1 14 6 22 1 15 6 29 2 16 7 9 1 17 7 31 1 18 7 32 1 19 8 10 1 20 8 33 1 21 8 34 1 22 9 35 1 23 9 36 1 24 10 37 1 25 10 38 1 26 11 13 1 27 11 39 1 28 11 40 1 29 12 14 1 30 12 41 1 31 12 42 1 32 13 15 1 33 13 43 1 34 13 44 1 35 14 17 1 36 14 45 1 37 14 46 1 38 15 16 1 39 15 47 1 40 15 48 1 41 16 18 1 42 16 49 1 43 16 50 1 44 17 20 1 45 17 51 1 46 18 19 1 47 18 52 1 48 18 53 1 49 19 54 1 50 19 55 1 51 20 56 1 52 20 57 1 53 20 58 1 54 21 22 2 55 21 23 1 56 22 24 1 57 23 25 2 58 23 61 1 59 24 26 2 60 24 27 1 61 25 26 1 62 26 62 1 63 27 28 2 64 27 63 1 65 28 29 1 66 28 64 1 67 29 65 1 68 30 66 1 69 30 67 1 70 30 68 1 @SUBSTRUCTURE 1 noname 1