@MOLECULE 471270-60-7 50 52 1 SMALL USER_CHARGES @ATOM 1 C1 3.4753 -6.0947 -5.7531 C.3 1 noname -0.0463 2 C2 4.2260 -5.0943 -4.8327 C.3 1 noname -0.0260 3 C3 5.3426 -4.3428 -5.6082 C.3 1 noname -0.0463 4 N1 3.3060 -4.1840 -4.1840 N.3 1 noname 0.0459 5 C4 2.4977 -3.2718 -4.7786 C.2 1 noname -0.0325 6 N2 1.7493 -2.5983 -3.8843 N.2 1 noname -0.2270 7 C5 2.0933 -3.0892 -2.6882 C.2 1 noname -0.0215 8 C6 3.0609 -4.0757 -2.8640 C.2 1 noname 0.1222 9 N3 3.5782 -4.7432 -1.7979 N.2 1 noname -0.2578 10 C7 3.1356 -4.4482 -0.5405 C.2 1 noname 0.0804 11 N4 2.1985 -3.4772 -0.3676 N.2 1 noname -0.2697 12 C8 1.6492 -2.7687 -1.3926 C.2 1 noname 0.0687 13 N5 0.7165 -1.8028 -1.1696 N.3 1 noname -0.0893 14 C9 0.3387 -1.3490 0.1364 C.3 1 noname 0.0292 15 C10 -0.6660 -0.2524 0.0972 C.2 1 noname -0.0206 16 C11 -0.3711 0.9228 -0.6375 C.2 1 noname -0.0440 17 C12 -1.2919 1.9822 -0.7107 C.2 1 noname -0.0713 18 C13 -2.5171 1.8979 -0.0284 C.2 1 noname -0.0521 19 C14 -2.8133 0.7559 0.7364 C.2 1 noname -0.0305 20 C15 -1.9029 -0.3173 0.7967 C.2 1 noname 0.0062 21 O1 -2.2606 -1.3862 1.5552 O.3 1 noname -0.2840 22 N6 3.5551 -5.0709 0.5849 N.3 1 noname -0.0696 23 C16 4.6382 -5.9914 0.6905 C.3 1 noname 0.0050 24 C17 4.5403 -6.7533 2.0418 C.3 1 noname -0.0168 25 C18 5.9003 -7.2831 2.5486 C.3 1 noname 0.0444 26 O2 5.7188 -7.9956 3.7673 O.3 1 noname -0.3962 27 H1 2.9340 -6.8159 -5.1408 H 1 noname 0.0249 28 H2 2.7706 -5.5509 -6.3823 H 1 noname 0.0249 29 H3 4.1942 -6.6193 -6.3823 H 1 noname 0.0249 30 H4 4.6711 -5.6258 -3.9915 H 1 noname 0.0504 31 H5 6.0294 -3.8805 -4.8992 H 1 noname 0.0249 32 H6 5.8879 -5.0485 -6.2348 H 1 noname 0.0249 33 H7 4.8941 -3.5719 -6.2348 H 1 noname 0.0249 34 H8 2.4544 -3.0994 -5.8540 H 1 noname 0.1016 35 H9 0.2921 -1.4111 -1.9982 H 1 noname 0.1300 36 H10 -0.1463 -2.2027 0.6097 H 1 noname 0.0483 37 H11 1.2461 -0.9284 0.5697 H 1 noname 0.0483 38 H12 0.5830 1.0138 -1.1566 H 1 noname 0.0626 39 H13 -1.0556 2.8700 -1.2972 H 1 noname 0.0622 40 H14 -3.2352 2.7154 -0.0923 H 1 noname 0.0623 41 H15 -3.7535 0.7023 1.2854 H 1 noname 0.0650 42 H16 -2.1845 -1.1588 2.4847 H 1 noname 0.2182 43 H17 3.0200 -4.8308 1.4072 H 1 noname 0.1312 44 H18 4.4859 -6.7075 -0.1170 H 1 noname 0.0433 45 H19 5.5373 -5.3754 0.7103 H 1 noname 0.0433 46 H20 4.2144 -6.0190 2.7785 H 1 noname 0.0303 47 H21 3.9319 -7.6362 1.8462 H 1 noname 0.0303 48 H22 6.2624 -8.0233 1.8352 H 1 noname 0.0563 49 H23 6.5221 -6.4261 2.8077 H 1 noname 0.0563 50 H24 5.7447 -8.9393 3.5931 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 4 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 15 20 1 23 20 21 1 24 10 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 1 27 1 30 1 28 1 31 1 29 1 32 2 30 1 33 3 31 1 34 3 32 1 35 3 33 1 36 5 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 26 50 1 @SUBSTRUCTURE 1 noname 1