@MOLECULE 50349625 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 1.1581 -10.0462 -3.6787 O.2 1 noname -0.2544 2 C1 1.0728 -10.1790 -4.9187 C.2 1 noname 0.1202 3 N1 0.7289 -9.0426 -5.6936 N.3 1 noname -0.1234 4 N2 1.3243 -11.4533 -5.4739 N.3 1 noname -0.1232 5 C2 0.1907 -7.9467 -5.0823 C.2 1 noname -0.0020 6 C3 1.4234 -12.5544 -4.6676 C.2 1 noname -0.0049 7 C4 -0.8267 -8.0767 -4.0735 C.2 1 noname -0.0215 8 C5 0.7273 -6.6792 -5.4810 C.2 1 noname -0.0215 9 C6 2.3984 -13.5182 -5.0717 C.2 1 noname -0.0197 10 C7 0.5877 -12.7237 -3.5072 C.2 1 noname -0.0197 11 C8 -1.2776 -6.9135 -3.4218 C.2 1 noname -0.0104 12 C9 0.2584 -5.5083 -4.8192 C.2 1 noname -0.0104 13 C10 2.5342 -14.7032 -4.3011 C.2 1 noname -0.0094 14 C11 0.7057 -13.8918 -2.7290 C.2 1 noname -0.0094 15 C12 -0.7373 -5.6346 -3.7862 C.2 1 noname -0.0177 16 C13 1.6599 -14.8623 -3.1617 C.2 1 noname -0.0108 17 C14 -1.2485 -4.4823 -3.1078 C.2 1 noname 0.0919 18 C15 1.6353 -16.0903 -2.3581 C.2 1 noname 0.0146 19 N3 -0.8946 -3.1922 -3.3981 N.2 1 noname -0.2032 20 N4 -2.1736 -4.6670 -2.1261 N.2 1 noname -0.2215 21 O2 2.1942 -16.1348 -1.2409 O.2 1 noname -0.2949 22 N5 0.9218 -17.2943 -2.9105 N.3 1 noname -0.0659 23 C16 -1.4377 -2.1228 -2.7467 C.2 1 noname 0.1320 24 C17 -2.7564 -3.6396 -1.4628 C.2 1 noname 0.1087 25 C18 1.6840 -18.5411 -2.5914 C.3 1 noname 0.0239 26 C19 0.4846 -17.3800 -4.3616 C.3 1 noname 0.0187 27 O3 -1.0653 -0.8610 -3.0497 O.3 1 noname -0.2063 28 N6 -2.3688 -2.3683 -1.7796 N.2 1 noname -0.1900 29 N7 -3.7035 -3.9654 -0.5320 N.3 1 noname -0.0525 30 C20 2.9956 -18.7158 -3.4663 C.3 1 noname 0.0258 31 C21 1.6223 -17.6366 -5.4010 C.3 1 noname 0.0091 32 C22 0.0369 -0.4848 -2.2373 C.3 1 noname 0.0456 33 C23 -3.5781 -3.4711 0.8280 C.3 1 noname 0.0296 34 C24 -4.7266 -4.9415 -0.8892 C.3 1 noname 0.0296 35 N8 2.7748 -18.4608 -4.9169 N.3 1 noname -0.3091 36 C25 3.5514 -20.1285 -3.2757 C.3 1 noname -0.0459 37 C26 3.9823 -17.6502 -2.9848 C.3 1 noname -0.0459 38 C27 -3.8244 -4.6172 1.8675 C.3 1 noname 0.0600 39 C28 -4.6754 -6.1406 0.1136 C.3 1 noname 0.0600 40 O4 -3.7505 -5.9234 1.2213 O.3 1 noname -0.3786 41 H1 0.8689 -9.0133 -6.6934 H 1 noname 0.1385 42 H2 1.4356 -11.5801 -6.4697 H 1 noname 0.1385 43 H3 -1.2507 -9.0447 -3.8062 H 1 noname 0.0639 44 H4 1.4757 -6.6073 -6.2702 H 1 noname 0.0639 45 H5 3.0247 -13.3532 -5.9484 H 1 noname 0.0639 46 H6 -0.1377 -11.9639 -3.2164 H 1 noname 0.0639 47 H7 -2.0362 -7.0022 -2.6440 H 1 noname 0.0630 48 H8 0.6549 -4.5322 -5.0985 H 1 noname 0.0630 49 H9 3.2750 -15.4555 -4.5716 H 1 noname 0.0631 50 H10 0.0918 -14.0368 -1.8401 H 1 noname 0.0631 51 H11 2.0041 -18.4154 -1.5571 H 1 noname 0.0454 52 H12 1.0108 -19.3557 -2.8584 H 1 noname 0.0454 53 H13 -0.1651 -18.2541 -4.4059 H 1 noname 0.0449 54 H14 0.0854 -16.3920 -4.5913 H 1 noname 0.0449 55 H15 1.1776 -18.2305 -6.1996 H 1 noname 0.0441 56 H16 2.0573 -16.6623 -5.6239 H 1 noname 0.0441 57 H17 -0.2375 -0.5784 -1.1866 H 1 noname 0.0536 58 H18 0.8846 -1.1358 -2.4509 H 1 noname 0.0536 59 H19 0.3096 0.5487 -2.4509 H 1 noname 0.0536 60 H20 -2.5388 -3.1558 0.9202 H 1 noname 0.0459 61 H21 -4.3808 -2.7422 0.9397 H 1 noname 0.0459 62 H22 -5.6793 -4.4297 -0.7530 H 1 noname 0.0459 63 H23 -4.4440 -5.3142 -1.8737 H 1 noname 0.0459 64 H24 3.4201 -18.8550 -5.5863 H 1 noname 0.1228 65 H25 3.6365 -20.3448 -2.2108 H 1 noname 0.0249 66 H26 2.8786 -20.8494 -3.7403 H 1 noname 0.0249 67 H27 4.5350 -20.1977 -3.7403 H 1 noname 0.0249 68 H28 3.9968 -17.6345 -1.8950 H 1 noname 0.0249 69 H29 4.9795 -17.8832 -3.3582 H 1 noname 0.0249 70 H30 3.6735 -16.6738 -3.3582 H 1 noname 0.0249 71 H31 -2.9996 -4.6029 2.5800 H 1 noname 0.0580 72 H32 -4.8517 -4.5302 2.2213 H 1 noname 0.0580 73 H33 -5.6565 -6.2119 0.5832 H 1 noname 0.0580 74 H34 -4.2654 -6.9953 -0.4246 H 1 noname 0.0580 @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 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 30 37 1 40 31 35 1 41 33 38 1 42 34 39 1 43 38 40 1 44 39 40 1 45 3 41 1 46 4 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 13 49 1 54 14 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 37 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 39 74 1 @SUBSTRUCTURE 1 noname 1