@MOLECULE 50316282 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 11.5290 -6.9487 0.5676 O.2 1 noname -0.2745 2 C1 10.4431 -6.4559 0.9423 C.2 1 noname 0.0390 3 N1 10.4006 -5.1962 1.3973 N.3 1 noname -0.1342 4 N2 9.3215 -7.1871 0.8888 N.3 1 noname -0.0567 5 C2 9.2365 -4.6679 1.7989 C.2 1 noname -0.0033 6 C3 9.1770 -8.1852 -0.0966 C.3 1 noname 0.0096 7 C4 8.2432 -5.5415 2.3494 C.2 1 noname -0.0222 8 C5 9.0424 -3.2557 1.6581 C.2 1 noname -0.0222 9 C6 7.8159 -8.8657 0.0625 C.3 1 noname -0.0495 10 C7 9.2697 -7.5486 -1.4848 C.3 1 noname -0.0495 11 C8 7.0032 -4.9751 2.7721 C.2 1 noname -0.0118 12 C9 7.8035 -2.7092 2.0833 C.2 1 noname -0.0118 13 C10 6.7671 -3.5588 2.6400 C.2 1 noname -0.0184 14 C11 5.5300 -2.9901 3.0597 C.2 1 noname 0.0746 15 N3 5.3312 -1.6497 2.8833 N.2 1 noname -0.2583 16 N4 4.5242 -3.6931 3.6623 N.2 1 noname -0.2427 17 C12 4.2369 -0.9705 3.2921 C.2 1 noname 0.0576 18 C13 3.3968 -3.0646 4.0818 C.2 1 noname 0.1132 19 N5 4.2586 0.3686 3.1480 N.3 1 noname -0.0868 20 C14 3.2220 -1.7027 3.9231 C.2 1 noname -0.0167 21 N6 2.2995 -3.4958 4.7078 N.3 1 noname 0.0477 22 C15 3.6582 0.9664 1.9755 C.3 1 noname 0.0281 23 C16 5.0766 1.0809 4.0979 C.3 1 noname 0.0281 24 C17 2.0201 -1.3309 4.4998 C.2 1 noname 0.0335 25 N7 1.5219 -2.4961 4.9693 N.2 1 noname -0.2883 26 C18 2.0369 -4.8806 4.9318 C.3 1 noname -0.0043 27 C19 4.5461 2.1317 1.4346 C.3 1 noname 0.0599 28 C20 6.2621 1.6610 3.2712 C.3 1 noname 0.0599 29 C21 2.8224 -5.4344 6.1860 C.3 1 noname -0.0195 30 C22 0.4985 -5.1990 4.8427 C.3 1 noname -0.0195 31 O2 5.9296 2.1188 1.9151 O.3 1 noname -0.3786 32 C23 1.9896 -6.3281 7.1686 C.3 1 noname 0.0004 33 C24 -0.1755 -5.1749 6.2454 C.3 1 noname 0.0004 34 N8 0.5355 -5.9751 7.2970 N.3 1 noname -0.2988 35 C25 0.2927 -5.3794 8.6099 C.3 1 noname 0.0234 36 C26 0.6554 -6.3349 9.6525 C.2 1 noname -0.0487 37 C27 0.5103 -5.9910 10.9914 C.2 1 noname -0.0531 38 C28 1.1458 -7.5886 9.3062 C.2 1 noname -0.0531 39 C29 0.8556 -6.9007 11.9840 C.2 1 noname -0.0595 40 C30 1.4911 -8.4983 10.2988 C.2 1 noname -0.0595 41 C31 1.3460 -8.1543 11.6377 C.2 1 noname -0.0613 42 H1 11.2460 -4.6450 1.4377 H 1 noname 0.1384 43 H2 8.6045 -6.9913 1.5726 H 1 noname 0.1326 44 H3 9.9968 -8.8813 0.0811 H 1 noname 0.0464 45 H4 8.4266 -6.6117 2.4445 H 1 noname 0.0639 46 H5 9.8171 -2.6139 1.2385 H 1 noname 0.0639 47 H6 7.5883 -8.9795 1.1224 H 1 noname 0.0246 48 H7 7.0469 -8.2552 -0.4108 H 1 noname 0.0246 49 H8 7.8429 -9.8472 -0.4108 H 1 noname 0.0246 50 H9 9.3203 -8.3320 -2.2411 H 1 noname 0.0246 51 H10 8.3895 -6.9302 -1.6605 H 1 noname 0.0246 52 H11 10.1655 -6.9302 -1.5418 H 1 noname 0.0246 53 H12 6.2366 -5.6241 3.1956 H 1 noname 0.0630 54 H13 7.6476 -1.6352 1.9820 H 1 noname 0.0630 55 H14 3.6505 0.1759 1.2251 H 1 noname 0.0459 56 H15 2.7190 1.3959 2.3242 H 1 noname 0.0459 57 H16 4.4693 1.9066 4.4688 H 1 noname 0.0459 58 H17 5.4637 0.3345 4.7915 H 1 noname 0.0459 59 H18 1.5672 -0.3418 4.5689 H 1 noname 0.0865 60 H19 2.4902 -5.3548 4.0613 H 1 noname 0.0528 61 H20 4.6321 1.9907 0.3572 H 1 noname 0.0580 62 H21 4.1300 3.0577 1.8315 H 1 noname 0.0580 63 H22 6.5882 2.5643 3.7869 H 1 noname 0.0580 64 H23 6.9621 0.8406 3.1135 H 1 noname 0.0580 65 H24 3.5926 -6.0918 5.7826 H 1 noname 0.0299 66 H25 3.1049 -4.5559 6.7662 H 1 noname 0.0299 67 H26 0.0463 -4.3853 4.2757 H 1 noname 0.0299 68 H27 0.4150 -6.2251 4.4845 H 1 noname 0.0299 69 H28 1.9913 -7.3322 6.7444 H 1 noname 0.0431 70 H29 2.4022 -6.1557 8.1627 H 1 noname 0.0431 71 H30 -0.1225 -4.1435 6.5938 H 1 noname 0.0431 72 H31 -1.1438 -5.6618 6.1291 H 1 noname 0.0431 73 H32 0.9768 -4.5361 8.7047 H 1 noname 0.0481 74 H33 -0.7827 -5.2203 8.6897 H 1 noname 0.0481 75 H34 0.1257 -5.0079 11.2630 H 1 noname 0.0626 76 H35 1.2596 -7.8583 8.2562 H 1 noname 0.0626 77 H36 0.7418 -6.6310 13.0340 H 1 noname 0.0622 78 H37 1.8757 -9.4813 10.0272 H 1 noname 0.0622 79 H38 1.6168 -8.8677 12.4161 H 1 noname 0.0622 @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 1 9 6 10 1 10 7 11 1 11 8 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 25 2 31 26 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 30 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 7 45 1 51 8 46 1 52 9 47 1 53 9 48 1 54 9 49 1 55 10 50 1 56 10 51 1 57 10 52 1 58 11 53 1 59 12 54 1 60 22 55 1 61 22 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 26 60 1 66 27 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 29 66 1 72 30 67 1 73 30 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 39 77 1 83 40 78 1 84 41 79 1 @SUBSTRUCTURE 1 noname 1