@MOLECULE 76968189 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.6394 -11.4918 -8.5518 O.3 1 noname -0.3932 2 O2 -6.2919 -6.8120 7.6588 O.3 1 noname -0.2766 3 N1 -3.7472 -8.7512 -4.0962 N.3 1 noname -0.3007 4 N2 -1.7997 -10.7060 -5.2211 N.3 1 noname -0.3006 5 N3 -5.3345 -4.9862 3.3438 N.3 1 noname -0.1304 6 N4 -7.7374 -3.4329 3.4630 N.2 1 noname -0.2470 7 C1 -3.1293 -8.5065 -5.4423 C.3 1 noname 0.0111 8 C2 -3.4350 -10.0580 -3.4141 C.3 1 noname 0.0111 9 C3 -2.4935 -9.7540 -6.1558 C.3 1 noname 0.0111 10 C4 -2.0372 -10.6541 -3.7348 C.3 1 noname 0.0111 11 C5 -3.5182 -7.5610 -3.2408 C.3 1 noname -0.0017 12 C6 -0.3620 -10.6878 -5.4858 C.3 1 noname 0.0008 13 C7 -4.4892 -7.5262 -2.0521 C.3 1 noname -0.0404 14 C8 -0.1043 -11.1146 -6.9323 C.3 1 noname -0.0144 15 C9 -3.9693 -6.6027 -0.9754 C.3 1 noname -0.0520 16 C10 -4.9292 -6.8228 0.1828 C.3 1 noname -0.0520 17 C11 1.4003 -11.0956 -7.2093 C.3 1 noname 0.0525 18 C12 -4.6047 -5.7232 1.1722 C.3 1 noname -0.0403 19 C13 -5.5828 -5.9195 2.3084 C.3 1 noname 0.0001 20 C14 2.1062 -12.0642 -6.2583 C.3 1 noname -0.0389 21 C15 -6.1394 -5.0202 4.4296 C.2 1 noname 0.0218 22 C16 -7.3713 -4.3117 4.4625 C.2 1 noname -0.0022 23 C17 -5.7683 -5.8392 5.5389 C.2 1 noname -0.0142 24 C18 -8.2755 -4.5091 5.5716 C.2 1 noname 0.0179 25 C19 -6.6524 -6.0212 6.6257 C.2 1 noname 0.0060 26 C20 -7.9181 -5.3770 6.6379 C.2 1 noname -0.0252 27 C21 -9.5082 -3.8014 5.5808 C.2 1 noname -0.0563 28 C22 -9.8351 -2.9049 4.5326 C.2 1 noname -0.0355 29 C23 -8.9132 -2.7332 3.4659 C.2 1 noname -0.0356 30 C24 -6.7088 -8.1450 7.4024 C.3 1 noname 0.0423 31 H1 -3.8654 -8.0467 -6.1017 H 1 noname 0.0443 32 H2 -2.3210 -7.7974 -5.2637 H 1 noname 0.0443 33 H3 -4.2062 -10.7886 -3.6580 H 1 noname 0.0443 34 H4 -3.4921 -9.9181 -2.3346 H 1 noname 0.0443 35 H5 -3.2652 -10.2875 -6.7109 H 1 noname 0.0443 36 H6 -1.7833 -9.3906 -6.8985 H 1 noname 0.0443 37 H7 -1.9673 -11.6598 -3.3204 H 1 noname 0.0443 38 H8 -1.2703 -10.0075 -3.3083 H 1 noname 0.0443 39 H9 -3.6406 -6.6564 -3.8365 H 1 noname 0.0430 40 H10 -2.4966 -7.5559 -2.8607 H 1 noname 0.0430 41 H11 0.0234 -9.6802 -5.3302 H 1 noname 0.0431 42 H12 0.1409 -11.3778 -4.8083 H 1 noname 0.0431 43 H13 -5.4649 -7.1772 -2.3902 H 1 noname 0.0279 44 H14 -4.5963 -8.5163 -1.6091 H 1 noname 0.0279 45 H15 -0.6072 -10.4246 -7.6098 H 1 noname 0.0306 46 H16 -0.4897 -12.1223 -7.0879 H 1 noname 0.0306 47 H17 -4.0421 -5.5699 -1.3163 H 1 noname 0.0267 48 H18 -2.9566 -6.8453 -0.6536 H 1 noname 0.0267 49 H19 -5.9546 -6.7053 -0.1677 H 1 noname 0.0267 50 H20 -4.8438 -7.8189 0.6172 H 1 noname 0.0267 51 H21 1.7857 -10.0880 -7.0537 H 1 noname 0.0597 52 H22 -4.7783 -4.7529 0.7068 H 1 noname 0.0279 53 H23 -3.5815 -5.7793 1.5438 H 1 noname 0.0279 54 H24 -6.5999 -5.7900 1.9387 H 1 noname 0.0432 55 H25 -5.4826 -6.9163 2.7379 H 1 noname 0.0432 56 H26 1.9226 -11.7601 -5.2278 H 1 noname 0.0256 57 H27 1.7208 -13.0718 -6.4139 H 1 noname 0.0256 58 H28 3.1781 -12.0507 -6.4556 H 1 noname 0.0256 59 H29 1.1873 -10.8714 -9.1609 H 1 noname 0.2104 60 H30 -4.4088 -5.0543 3.6253 H 1 noname 0.1281 61 H31 -4.8569 -6.2970 5.5466 H 1 noname 0.0667 62 H32 -8.5672 -5.5368 7.4083 H 1 noname 0.0657 63 H33 -10.1642 -3.9401 6.3494 H 1 noname 0.0630 64 H34 -10.7168 -2.3922 4.5442 H 1 noname 0.0638 65 H35 -9.1271 -2.0898 2.7039 H 1 noname 0.0839 66 H36 -6.4178 -8.7835 8.2365 H 1 noname 0.0535 67 H37 -7.7922 -8.1708 7.2858 H 1 noname 0.0535 68 H38 -6.2363 -8.5039 6.4880 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