@MOLECULE 50300094 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 11.7268 -6.9892 0.9640 O.2 1 noname -0.2749 2 C1 10.5981 -6.4613 1.0632 C.2 1 noname 0.0375 3 N1 10.4591 -5.2924 1.7033 N.3 1 noname -0.1344 4 N2 9.5272 -7.0644 0.5294 N.3 1 noname -0.0607 5 C2 9.2491 -4.7265 1.8097 C.2 1 noname -0.0033 6 C3 9.6718 -7.8739 -0.6160 C.3 1 noname -0.0076 7 C4 8.0975 -5.5774 1.8532 C.2 1 noname -0.0222 8 C5 9.1656 -3.3008 1.8746 C.2 1 noname -0.0222 9 C6 6.8084 -4.9691 1.9700 C.2 1 noname -0.0118 10 C7 7.8711 -2.7145 1.9869 C.2 1 noname -0.0118 11 C8 6.6786 -3.5353 2.0370 C.2 1 noname -0.0184 12 C9 5.3911 -2.9187 2.1725 C.2 1 noname 0.0746 13 N3 5.3083 -1.5576 2.2139 N.2 1 noname -0.2582 14 N4 4.2125 -3.6060 2.3045 N.2 1 noname -0.2427 15 C10 4.1787 -0.8367 2.4341 C.2 1 noname 0.0577 16 C11 3.0459 -2.9360 2.4986 C.2 1 noname 0.1132 17 N5 4.3139 0.5001 2.5857 N.3 1 noname -0.0865 18 C12 2.9889 -1.5618 2.5994 C.2 1 noname -0.0166 19 N6 1.7811 -3.3617 2.6264 N.3 1 noname 0.0477 20 C13 4.0989 1.4063 1.4752 C.3 1 noname 0.0308 21 C14 4.8821 0.9210 3.8453 C.3 1 noname 0.0308 22 C15 1.6783 -1.1995 2.8766 C.2 1 noname 0.0335 23 N7 0.9959 -2.3576 2.8923 N.2 1 noname -0.2883 24 C16 1.4011 -4.7175 2.4361 C.3 1 noname -0.0043 25 C17 5.1194 2.5883 1.4956 C.3 1 noname 0.0683 26 C18 6.2423 1.6242 3.5503 C.3 1 noname 0.0683 27 C19 1.8347 -5.4498 3.7411 C.3 1 noname -0.0195 28 C20 -0.0539 -4.8932 1.8328 C.3 1 noname -0.0195 29 O2 6.3300 2.2521 2.2325 O.3 1 noname -0.3727 30 C21 5.5209 2.9655 0.0693 C.3 1 noname -0.0374 31 C22 7.3692 0.5772 3.5785 C.3 1 noname -0.0374 32 C23 0.7677 -6.4656 4.1687 C.3 1 noname 0.0004 33 C24 -1.0899 -5.0109 2.9823 C.3 1 noname 0.0004 34 N8 -0.6750 -6.0352 4.0124 N.3 1 noname -0.2988 35 C25 -1.3994 -5.7931 5.3028 C.3 1 noname 0.0249 36 C26 -1.5382 -6.9422 6.2395 C.2 1 noname -0.0138 37 C27 -2.0594 -6.7420 7.5483 C.2 1 noname 0.0056 38 C28 -1.0755 -8.2557 5.9210 C.2 1 noname -0.0329 39 N9 -2.0326 -7.7985 8.4401 N.2 1 noname -0.2519 40 C29 -1.0404 -9.3343 6.8431 C.2 1 noname -0.0244 41 C30 -1.5381 -9.0515 8.1368 C.2 1 noname -0.0025 42 H1 11.2663 -4.8378 2.1057 H 1 noname 0.1384 43 H2 8.6351 -6.9130 0.9783 H 1 noname 0.1320 44 H3 9.6351 -8.9239 -0.3259 H 1 noname 0.0397 45 H4 8.8630 -7.6617 -1.3153 H 1 noname 0.0397 46 H5 10.6290 -7.6617 -1.0923 H 1 noname 0.0397 47 H6 8.1997 -6.6613 1.7989 H 1 noname 0.0639 48 H7 10.0610 -2.6801 1.8395 H 1 noname 0.0639 49 H8 5.9210 -5.6009 2.0081 H 1 noname 0.0630 50 H9 7.7924 -1.6284 2.0348 H 1 noname 0.0630 51 H10 4.2989 0.8117 0.5838 H 1 noname 0.0462 52 H11 3.1056 1.8236 1.6404 H 1 noname 0.0462 53 H12 4.1929 1.6629 4.2485 H 1 noname 0.0462 54 H13 5.0830 0.0050 4.4009 H 1 noname 0.0462 55 H14 1.2672 -0.2046 3.0477 H 1 noname 0.0865 56 H15 1.9904 -5.1290 1.6167 H 1 noname 0.0528 57 H16 4.6803 3.4355 2.0226 H 1 noname 0.0613 58 H17 6.3477 2.4361 4.2699 H 1 noname 0.0613 59 H18 2.7261 -6.0276 3.4973 H 1 noname 0.0299 60 H19 1.8719 -4.6965 4.5280 H 1 noname 0.0299 61 H20 -0.2918 -3.9734 1.2985 H 1 noname 0.0299 62 H21 -0.0691 -5.8481 1.3074 H 1 noname 0.0299 63 H22 5.6850 2.0592 -0.5136 H 1 noname 0.0257 64 H23 4.7252 3.5531 -0.3888 H 1 noname 0.0257 65 H24 6.4386 3.5531 0.0935 H 1 noname 0.0257 66 H25 7.6215 0.3427 4.6126 H 1 noname 0.0257 67 H26 7.0364 -0.3285 3.0714 H 1 noname 0.0257 68 H27 8.2480 0.9755 3.0714 H 1 noname 0.0257 69 H28 0.8839 -7.3128 3.4928 H 1 noname 0.0431 70 H29 0.9068 -6.6010 5.2413 H 1 noname 0.0431 71 H30 -1.0926 -4.0527 3.5020 H 1 noname 0.0431 72 H31 -2.0094 -5.3928 2.5386 H 1 noname 0.0431 73 H32 -0.7904 -5.0660 5.8400 H 1 noname 0.0481 74 H33 -2.4201 -5.5421 5.0144 H 1 noname 0.0481 75 H34 -2.4761 -5.7861 7.8655 H 1 noname 0.0842 76 H35 -0.7258 -8.4477 4.9066 H 1 noname 0.0627 77 H36 -0.6554 -10.3180 6.5747 H 1 noname 0.0638 78 H37 -1.5407 -9.8143 8.9154 H 1 noname 0.0839 @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 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 25 20 1 27 26 21 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 3 42 1 48 4 43 1 49 6 44 1 50 6 45 1 51 6 46 1 52 7 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 20 51 1 57 20 52 1 58 21 53 1 59 21 54 1 60 22 55 1 61 24 56 1 62 25 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 28 62 1 68 30 63 1 69 30 64 1 70 30 65 1 71 31 66 1 72 31 67 1 73 31 68 1 74 32 69 1 75 32 70 1 76 33 71 1 77 33 72 1 78 35 73 1 79 35 74 1 80 37 75 1 81 38 76 1 82 40 77 1 83 41 78 1 @SUBSTRUCTURE 1 noname 1