@MOLECULE 50305662 68 73 1 SMALL USER_CHARGES @ATOM 1 O1 2.0778 -2.9450 -1.2569 O.3 1 noname -0.3786 2 C1 2.0943 -1.8227 -0.3209 C.3 1 noname 0.0599 3 C2 1.1229 -2.9180 -2.3658 C.3 1 noname 0.0599 4 C3 0.6666 -1.4711 0.2157 C.3 1 noname 0.0282 5 C4 -0.2392 -2.2265 -2.0424 C.3 1 noname 0.0282 6 N1 -0.3671 -2.0660 -0.6070 N.3 1 noname -0.0797 7 C5 -1.4530 -2.6386 -0.0464 C.2 1 noname 0.0741 8 N2 -1.4802 -3.9965 0.1008 N.2 1 noname -0.2565 9 C6 -2.6235 -1.9189 0.2867 C.2 1 noname 0.0088 10 C7 -2.5809 -4.7108 0.5028 C.2 1 noname 0.0677 11 N3 -2.9076 -0.6099 0.3185 N.2 1 noname -0.2220 12 C8 -3.7598 -2.6298 0.6335 C.2 1 noname 0.1232 13 N4 -3.7211 -3.9935 0.7455 N.2 1 noname -0.2452 14 C9 -2.5399 -6.1389 0.6142 C.2 1 noname -0.0099 15 C10 -4.2072 -0.5016 0.6686 C.2 1 noname -0.0433 16 N5 -4.7278 -1.7330 0.8790 N.3 1 noname 0.0161 17 C11 -3.7115 -6.8729 1.0458 C.2 1 noname 0.0063 18 C12 -1.3369 -6.8620 0.2807 C.2 1 noname -0.0332 19 C13 -6.0260 -1.9984 1.4065 C.3 1 noname -0.0396 20 C14 -3.6776 -8.2972 1.1405 C.2 1 noname 0.0106 21 C15 -1.2936 -8.2877 0.3726 C.2 1 noname -0.0397 22 C16 -5.9813 -2.1327 2.9662 C.3 1 noname -0.0227 23 O2 -4.7670 -8.9861 1.5421 O.3 1 noname -0.2851 24 C17 -2.4689 -8.9792 0.8021 C.2 1 noname -0.0156 25 C18 -7.4082 -2.1749 3.6080 C.3 1 noname -0.0360 26 C19 -4.9641 -3.2150 3.4677 C.3 1 noname -0.0360 27 C20 -7.5895 -3.1691 4.7913 C.3 1 noname -0.0011 28 C21 -5.6343 -4.5671 3.8073 C.3 1 noname -0.0011 29 N6 -6.7871 -4.4363 4.7369 N.3 1 noname -0.2990 30 C22 -7.6865 -5.5755 4.5613 C.3 1 noname 0.0234 31 C23 -8.6184 -5.6373 5.6835 C.2 1 noname -0.0487 32 C24 -9.5758 -6.6436 5.7371 C.2 1 noname -0.0531 33 C25 -8.5482 -4.6899 6.6982 C.2 1 noname -0.0531 34 C26 -10.4630 -6.7025 6.8055 C.2 1 noname -0.0595 35 C27 -9.4355 -4.7488 7.7665 C.2 1 noname -0.0595 36 C28 -10.3929 -5.7551 7.8202 C.2 1 noname -0.0613 37 H1 2.6834 -2.1740 0.5263 H 1 noname 0.0580 38 H2 2.4395 -0.9729 -0.9097 H 1 noname 0.0580 39 H3 1.6120 -2.3120 -3.1284 H 1 noname 0.0580 40 H4 0.9059 -3.9683 -2.5607 H 1 noname 0.0580 41 H5 0.5539 -1.9409 1.1928 H 1 noname 0.0459 42 H6 0.5271 -0.3954 0.1088 H 1 noname 0.0459 43 H7 -0.2092 -1.2150 -2.4474 H 1 noname 0.0459 44 H8 -1.0405 -2.9062 -2.3324 H 1 noname 0.0459 45 H9 -4.7528 0.4370 0.7664 H 1 noname 0.1016 46 H10 -4.6307 -6.3465 1.3028 H 1 noname 0.0657 47 H11 -0.4474 -6.3232 -0.0457 H 1 noname 0.0630 48 H12 -6.6121 -1.1132 1.1596 H 1 noname 0.0476 49 H13 -6.3014 -2.9677 0.9910 H 1 noname 0.0476 50 H14 -0.3851 -8.8350 0.1209 H 1 noname 0.0623 51 H15 -5.5567 -1.2073 3.3553 H 1 noname 0.0320 52 H16 -4.7977 -9.0055 2.5014 H 1 noname 0.2181 53 H17 -2.4423 -10.0664 0.8743 H 1 noname 0.0650 54 H18 -7.5643 -1.1853 4.0375 H 1 noname 0.0283 55 H19 -8.0707 -2.5388 2.8226 H 1 noname 0.0283 56 H20 -4.2969 -3.4178 2.6299 H 1 noname 0.0283 57 H21 -4.5598 -2.8409 4.4082 H 1 noname 0.0283 58 H22 -7.2208 -2.6512 5.6767 H 1 noname 0.0430 59 H23 -8.6266 -3.5015 4.7468 H 1 noname 0.0430 60 H24 -6.0583 -4.9483 2.8783 H 1 noname 0.0430 61 H25 -4.8946 -5.1553 4.3505 H 1 noname 0.0430 62 H26 -8.2807 -5.3733 3.6701 H 1 noname 0.0481 63 H27 -7.0712 -6.4737 4.6139 H 1 noname 0.0481 64 H28 -9.6308 -7.3865 4.9414 H 1 noname 0.0626 65 H29 -7.7975 -3.9008 6.6561 H 1 noname 0.0626 66 H30 -11.2138 -7.4916 6.8476 H 1 noname 0.0622 67 H31 -9.3805 -4.0059 8.5622 H 1 noname 0.0622 68 H32 -11.0886 -5.8013 8.6580 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 22 25 1 29 22 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 15 45 1 51 17 46 1 52 18 47 1 53 19 48 1 54 19 49 1 55 21 50 1 56 22 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 30 62 1 68 30 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 35 67 1 73 36 68 1 @SUBSTRUCTURE 1 noname 1