@MOLECULE 222645 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8008 -1.6090 10.3631 O.2 1 noname -0.2544 2 C1 -3.7021 -2.3170 11.3886 C.2 1 noname 0.1202 3 N1 -4.3654 -3.4786 11.4671 N.3 1 noname -0.1237 4 N2 -2.9329 -1.9143 12.4093 N.3 1 noname -0.1233 5 C2 -5.1346 -3.8813 10.4464 C.2 1 noname -0.0050 6 C3 -2.2695 -0.7527 12.3307 C.2 1 noname -0.0054 7 C4 -6.2815 -4.6899 10.7300 C.2 1 noname -0.0221 8 C5 -4.7741 -3.4841 9.1175 C.2 1 noname -0.0221 9 C6 -1.4717 -0.3350 13.3895 C.2 1 noname -0.0198 10 C7 -2.3793 0.0346 11.1904 C.2 1 noname -0.0198 11 C8 -7.1008 -5.1122 9.6455 C.2 1 noname -0.0136 12 C9 -5.6023 -3.9133 8.0435 C.2 1 noname -0.0136 13 C10 -0.7835 0.8700 13.3080 C.2 1 noname -0.0099 14 C11 -1.6912 1.2396 11.1089 C.2 1 noname -0.0099 15 C12 -6.7761 -4.7277 8.3009 C.2 1 noname -0.0183 16 C13 -0.8933 1.6573 12.1677 C.2 1 noname -0.0110 17 C14 -7.6341 -5.1647 7.2549 C.2 1 noname 0.0538 18 C15 -0.2052 2.8623 12.0862 C.2 1 noname 0.0103 19 N3 -7.3506 -4.7594 5.9868 N.2 1 noname -0.2229 20 N4 -8.7340 -5.9814 7.3840 N.2 1 noname -0.2476 21 O2 -0.3039 3.5703 11.0608 O.2 1 noname -0.2965 22 N5 0.5640 3.2649 13.1069 N.3 1 noname -0.0780 23 C16 -8.0765 -5.1564 4.9075 C.2 1 noname 0.0687 24 C17 -9.5307 -6.4009 6.3510 C.2 1 noname 0.0402 25 C18 1.2620 4.4873 13.0242 C.3 1 noname 0.0042 26 N6 -7.5489 -4.7889 3.7256 N.3 1 noname -0.0809 27 C19 -9.2215 -6.0003 5.0324 C.2 1 noname 0.0397 28 C20 2.0583 4.7079 14.3119 C.3 1 noname -0.0273 29 C21 -7.9652 -3.5748 3.0533 C.3 1 noname 0.0282 30 C22 -6.3560 -5.5016 3.3315 C.3 1 noname 0.0282 31 O3 -9.9552 -6.3872 3.9673 O.3 1 noname -0.2606 32 C23 2.8157 6.0343 14.2222 C.3 1 noname -0.0012 33 C24 -6.7637 -2.7697 2.4009 C.3 1 noname 0.0599 34 C25 -5.1449 -4.5219 3.3474 C.3 1 noname 0.0599 35 C26 -9.4331 -7.6017 3.4488 C.3 1 noname 0.0425 36 N7 3.5766 6.2451 15.4526 N.3 1 noname -0.3092 37 O4 -5.4093 -3.1666 2.8329 O.3 1 noname -0.3786 38 C27 4.3003 7.5125 15.3669 C.3 1 noname -0.0136 39 C28 2.6607 6.2830 16.5916 C.3 1 noname -0.0136 40 H1 -4.2857 -4.0506 12.2957 H 1 noname 0.1385 41 H2 -2.8531 -2.4863 13.2378 H 1 noname 0.1385 42 H3 -6.5261 -4.9786 11.7522 H 1 noname 0.0639 43 H4 -3.8927 -2.8713 8.9285 H 1 noname 0.0639 44 H5 -1.3856 -0.9523 14.2837 H 1 noname 0.0639 45 H6 -3.0050 -0.2929 10.3601 H 1 noname 0.0639 46 H7 -7.9766 -5.7298 9.8446 H 1 noname 0.0630 47 H8 -5.3385 -3.6193 7.0276 H 1 noname 0.0630 48 H9 -0.1579 1.1976 14.1382 H 1 noname 0.0631 49 H10 -1.7773 1.8570 10.2147 H 1 noname 0.0631 50 H11 0.6162 2.6635 13.9166 H 1 noname 0.1313 51 H12 -10.3879 -7.0367 6.5723 H 1 noname 0.0869 52 H13 1.9694 4.3606 12.2047 H 1 noname 0.0433 53 H14 0.4915 5.2560 12.9652 H 1 noname 0.0433 54 H15 1.3313 4.8146 15.1170 H 1 noname 0.0293 55 H16 2.8092 3.9192 14.3566 H 1 noname 0.0293 56 H17 -8.6059 -3.9243 2.2438 H 1 noname 0.0459 57 H18 -8.3811 -2.9580 3.8500 H 1 noname 0.0459 58 H19 -6.1951 -6.2517 4.1059 H 1 noname 0.0459 59 H20 -6.5281 -5.8108 2.3006 H 1 noname 0.0459 60 H21 3.5535 5.9383 13.4257 H 1 noname 0.0430 61 H22 2.0756 6.8337 14.1861 H 1 noname 0.0430 62 H23 -6.7752 -2.9958 1.3347 H 1 noname 0.0580 63 H24 -6.8548 -1.7378 2.7402 H 1 noname 0.0580 64 H25 -4.8863 -4.3662 4.3947 H 1 noname 0.0580 65 H26 -4.4061 -4.9316 2.6586 H 1 noname 0.0580 66 H27 -9.1514 -8.2572 4.2729 H 1 noname 0.0535 67 H28 -10.1913 -8.0916 2.8378 H 1 noname 0.0535 68 H29 -8.5560 -7.3886 2.8378 H 1 noname 0.0535 69 H30 4.5101 7.8798 16.3715 H 1 noname 0.0394 70 H31 5.2381 7.3600 14.8327 H 1 noname 0.0394 71 H32 3.6924 8.2427 14.8327 H 1 noname 0.0394 72 H33 2.4164 5.2651 16.8954 H 1 noname 0.0394 73 H34 3.1350 6.8061 17.4220 H 1 noname 0.0394 74 H35 1.7479 6.8061 16.3065 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 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 1 39 33 37 1 40 34 37 1 41 36 38 1 42 36 39 1 43 3 40 1 44 4 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 11 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 22 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 34 65 1 69 35 66 1 70 35 67 1 71 35 68 1 72 38 69 1 73 38 70 1 74 38 71 1 75 39 72 1 76 39 73 1 77 39 74 1 @SUBSTRUCTURE 1 noname 1