@MOLECULE 50315762 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 12.0992 -6.6411 1.9891 O.2 1 noname -0.2544 2 C1 11.7095 -6.2528 0.8667 C.2 1 noname 0.1202 3 N1 10.5293 -6.6679 0.3866 N.3 1 noname -0.1235 4 N2 12.4719 -5.4213 0.1435 N.3 1 noname -0.1233 5 C2 9.7669 -7.4994 1.1098 C.2 1 noname -0.0039 6 C3 13.6520 -5.0061 0.6236 C.2 1 noname -0.0053 7 C4 8.9094 -8.4176 0.4173 C.2 1 noname -0.0219 8 C5 9.8460 -7.4299 2.5409 C.2 1 noname -0.0219 9 C6 14.4429 -4.1436 -0.1265 C.2 1 noname -0.0198 10 C7 14.0854 -5.4380 1.8717 C.2 1 noname -0.0198 11 C8 8.1065 -9.3038 1.1919 C.2 1 noname -0.0124 12 C9 9.0325 -8.3274 3.2963 C.2 1 noname -0.0124 13 C10 15.6671 -3.7130 0.3714 C.2 1 noname -0.0099 14 C11 15.3096 -5.0074 2.3697 C.2 1 noname -0.0099 15 C12 8.1652 -9.2737 2.6274 C.2 1 noname -0.0181 16 C13 16.1005 -4.1449 1.6196 C.2 1 noname -0.0110 17 C14 7.3547 -10.1884 3.3524 C.2 1 noname 0.0638 18 C15 17.3247 -3.7143 2.1175 C.2 1 noname 0.0106 19 N3 7.4403 -10.1889 4.6940 N.2 1 noname -0.2680 20 N4 6.4737 -11.0651 2.7861 N.2 1 noname -0.2574 21 O2 17.7144 -4.1026 3.2399 O.2 1 noname -0.2964 22 N5 18.0871 -2.8828 1.3944 N.3 1 noname -0.0772 23 C16 6.6826 -10.9535 5.5043 C.2 1 noname 0.0413 24 C17 5.6861 -11.8656 3.5503 C.2 1 noname 0.0868 25 C18 19.3289 -2.4460 1.8995 C.3 1 noname 0.0158 26 N6 6.8689 -10.7163 6.7881 N.3 1 noname -0.0896 27 C19 5.7450 -11.8251 4.9343 C.2 1 noname -0.0394 28 N7 4.7619 -12.7542 3.1779 N.3 1 noname -0.0065 29 C20 19.9923 -1.5124 0.8850 C.3 1 noname 0.0106 30 C21 7.8748 -11.4843 7.4934 C.3 1 noname 0.0281 31 C22 6.2372 -9.4866 7.2025 C.3 1 noname 0.0281 32 C23 4.7948 -12.7013 5.4498 C.2 1 noname -0.0289 33 C24 4.2165 -13.2597 4.3059 C.2 1 noname -0.1032 34 C25 4.4191 -13.1004 1.8547 C.3 1 noname -0.0504 35 N8 21.2799 -1.0595 1.4087 N.3 1 noname -0.3080 36 C26 8.4599 -10.6081 8.6311 C.3 1 noname 0.0599 37 C27 7.4570 -8.5763 7.5415 C.3 1 noname 0.0599 38 C28 3.2984 -12.1829 1.3615 C.3 1 noname -0.0490 39 C29 21.9138 -0.1674 0.4393 C.3 1 noname -0.0136 40 C30 22.1436 -2.2152 1.6450 C.3 1 noname -0.0136 41 O3 8.4847 -9.1760 8.3944 O.3 1 noname -0.3786 42 H1 10.2144 -6.3541 -0.5203 H 1 noname 0.1385 43 H2 12.1570 -5.1075 -0.7634 H 1 noname 0.1385 44 H3 8.8690 -8.4415 -0.6717 H 1 noname 0.0639 45 H4 10.5038 -6.7174 3.0387 H 1 noname 0.0639 46 H5 14.1031 -3.8050 -1.1053 H 1 noname 0.0639 47 H6 13.4652 -6.1144 2.4600 H 1 noname 0.0639 48 H7 7.4455 -10.0067 0.6848 H 1 noname 0.0630 49 H8 9.0736 -8.2902 4.3849 H 1 noname 0.0630 50 H9 16.2873 -3.0367 -0.2168 H 1 noname 0.0631 51 H10 15.6494 -5.3461 3.3484 H 1 noname 0.0631 52 H11 17.7353 -2.5932 0.4930 H 1 noname 0.1313 53 H12 19.0898 -1.8649 2.7902 H 1 noname 0.0446 54 H13 19.9389 -3.3454 1.9831 H 1 noname 0.0446 55 H14 20.2200 -2.1011 -0.0037 H 1 noname 0.0443 56 H15 19.3709 -0.6206 0.8034 H 1 noname 0.0443 57 H16 7.3443 -12.3204 7.9490 H 1 noname 0.0459 58 H17 8.6673 -11.6714 6.7688 H 1 noname 0.0459 59 H18 5.7175 -9.0848 6.3327 H 1 noname 0.0459 60 H19 5.6835 -9.7033 8.1161 H 1 noname 0.0459 61 H20 4.5605 -12.9015 6.4954 H 1 noname 0.0644 62 H21 3.4250 -14.0090 4.2947 H 1 noname 0.0792 63 H22 5.3111 -12.8958 1.2627 H 1 noname 0.0470 64 H23 4.0257 -14.1152 1.9147 H 1 noname 0.0470 65 H24 7.7929 -10.7212 9.4857 H 1 noname 0.0580 66 H25 9.5122 -10.8773 8.7217 H 1 noname 0.0580 67 H26 7.9725 -8.3822 6.6009 H 1 noname 0.0580 68 H27 7.0718 -7.7459 8.1333 H 1 noname 0.0580 69 H28 2.7760 -11.7552 2.2172 H 1 noname 0.0246 70 H29 3.7243 -11.3813 0.7580 H 1 noname 0.0246 71 H30 2.5967 -12.7586 0.7580 H 1 noname 0.0246 72 H31 22.4661 0.6097 0.9676 H 1 noname 0.0394 73 H32 22.5994 -0.7390 -0.1863 H 1 noname 0.0394 74 H33 21.1485 0.2920 -0.1863 H 1 noname 0.0394 75 H34 22.2588 -2.3693 2.7179 H 1 noname 0.0394 76 H35 21.6951 -3.1017 1.1967 H 1 noname 0.0394 77 H36 23.1209 -2.0361 1.1967 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 32 33 2 41 34 38 1 42 35 39 1 43 35 40 1 44 36 41 1 45 37 41 1 46 3 42 1 47 4 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 22 52 1 57 25 53 1 58 25 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 78 39 74 1 79 40 75 1 80 40 76 1 81 40 77 1 @SUBSTRUCTURE 1 noname 1