@MOLECULE 50316278 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 11.9094 -5.7704 0.0799 O.2 1 noname -0.2957 2 C1 11.1521 -5.1386 0.8479 C.2 1 noname 0.0385 3 N1 10.8158 -3.8727 0.5653 N.3 1 noname -0.0813 4 C2 10.6339 -5.7800 2.0528 C.3 1 noname 0.0463 5 C3 10.7411 -3.4458 -0.7764 C.3 1 noname -0.0089 6 C4 9.1750 -5.8057 2.0015 C.2 1 noname -0.0323 7 C5 8.5321 -6.9358 1.3995 C.2 1 noname -0.0413 8 C6 8.4524 -4.6999 2.5553 C.2 1 noname -0.0413 9 C7 7.1059 -6.9548 1.3477 C.2 1 noname -0.0181 10 C8 7.0348 -4.7350 2.4953 C.2 1 noname -0.0181 11 C9 6.3431 -5.8570 1.8881 C.2 1 noname -0.0179 12 C10 4.9193 -5.8719 1.8371 C.2 1 noname 0.0746 13 N2 4.2344 -4.7955 2.3265 N.2 1 noname -0.2581 14 N3 4.1769 -6.9133 1.3543 N.2 1 noname -0.2425 15 C11 2.8882 -4.7047 2.4001 C.2 1 noname 0.0577 16 C12 2.8208 -6.8709 1.3912 C.2 1 noname 0.1132 17 N4 2.3809 -3.6240 3.0238 N.3 1 noname -0.0868 18 C13 2.1415 -5.7876 1.9162 C.2 1 noname -0.0164 19 N5 1.8775 -7.7398 1.0212 N.3 1 noname 0.0477 20 C14 1.9820 -2.4746 2.2412 C.3 1 noname 0.0281 21 C15 2.4758 -3.6373 4.4624 C.3 1 noname 0.0281 22 C16 0.7825 -6.0477 1.8848 C.2 1 noname 0.0335 23 N6 0.7096 -7.2769 1.3279 N.2 1 noname -0.2883 24 C17 2.1746 -8.9370 0.3033 C.3 1 noname -0.0043 25 C18 2.4082 -1.1499 2.9502 C.3 1 noname 0.0599 26 C19 3.4931 -2.5142 4.8213 C.3 1 noname 0.0599 27 C20 2.6866 -10.0862 1.2595 C.3 1 noname -0.0195 28 C21 1.0318 -9.2987 -0.7159 C.3 1 noname -0.0195 29 O2 3.4387 -1.3119 3.9782 O.3 1 noname -0.3786 30 C22 2.0536 -11.5005 1.0207 C.3 1 noname 0.0004 31 C23 0.0116 -10.3019 -0.1032 C.3 1 noname 0.0004 32 N7 0.6284 -11.5052 0.5474 N.3 1 noname -0.2988 33 C24 -0.2412 -11.9765 1.6241 C.3 1 noname 0.0234 34 C25 0.1488 -13.3303 2.0073 C.2 1 noname -0.0487 35 C26 -0.5386 -13.9917 3.0183 C.2 1 noname -0.0531 36 C27 1.2075 -13.9577 1.3611 C.2 1 noname -0.0531 37 C28 -0.1673 -15.2805 3.3831 C.2 1 noname -0.0595 38 C29 1.5788 -15.2466 1.7259 C.2 1 noname -0.0595 39 C30 0.8914 -15.9080 2.7369 C.2 1 noname -0.0613 40 H1 10.6238 -3.2569 1.3426 H 1 noname 0.1306 41 H2 10.9680 -6.8172 2.0256 H 1 noname 0.0411 42 H3 10.9081 -5.1410 2.8921 H 1 noname 0.0411 43 H4 10.7045 -4.3152 -1.4328 H 1 noname 0.0396 44 H5 9.8419 -2.8460 -0.9173 H 1 noname 0.0396 45 H6 11.6191 -2.8460 -1.0163 H 1 noname 0.0396 46 H7 9.1142 -7.7616 0.9905 H 1 noname 0.0625 47 H8 8.9676 -3.8540 3.0104 H 1 noname 0.0625 48 H9 6.5994 -7.8075 0.8956 H 1 noname 0.0630 49 H10 6.4764 -3.8989 2.9162 H 1 noname 0.0630 50 H11 2.5464 -2.5530 1.3121 H 1 noname 0.0459 51 H12 0.8927 -2.5077 2.2216 H 1 noname 0.0459 52 H13 1.4926 -3.3544 4.8383 H 1 noname 0.0459 53 H14 2.9062 -4.6013 4.7335 H 1 noname 0.0459 54 H15 -0.0451 -5.4241 2.2230 H 1 noname 0.0865 55 H16 3.0332 -8.6469 -0.3024 H 1 noname 0.0528 56 H17 2.8773 -0.5219 2.1928 H 1 noname 0.0580 57 H18 1.5365 -0.7875 3.4950 H 1 noname 0.0580 58 H19 3.2243 -2.1572 5.8155 H 1 noname 0.0580 59 H20 4.4864 -2.9246 4.6396 H 1 noname 0.0580 60 H21 3.7465 -10.2042 1.0344 H 1 noname 0.0299 61 H22 2.3712 -9.7958 2.2616 H 1 noname 0.0299 62 H23 0.4778 -8.3781 -0.8994 H 1 noname 0.0299 63 H24 1.5098 -9.8215 -1.5444 H 1 noname 0.0299 64 H25 2.6153 -11.9526 0.2032 H 1 noname 0.0431 65 H26 2.0205 -11.9888 1.9947 H 1 noname 0.0431 66 H27 -0.4916 -9.7723 0.7059 H 1 noname 0.0431 67 H28 -0.5669 -10.6992 -0.9371 H 1 noname 0.0431 68 H29 -0.0491 -11.3382 2.4865 H 1 noname 0.0481 69 H30 -1.2470 -12.0447 1.2098 H 1 noname 0.0481 70 H31 -1.3688 -13.4996 3.5250 H 1 noname 0.0626 71 H32 1.7466 -13.4391 0.5683 H 1 noname 0.0626 72 H33 -0.7063 -15.7992 4.1759 H 1 noname 0.0622 73 H34 2.4090 -15.7386 1.2192 H 1 noname 0.0622 74 H35 1.1826 -16.9187 3.0230 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 6 7 2 7 6 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 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 5 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 20 50 1 56 20 51 1 57 21 52 1 58 21 53 1 59 22 54 1 60 24 55 1 61 25 56 1 62 25 57 1 63 26 58 1 64 26 59 1 65 27 60 1 66 27 61 1 67 28 62 1 68 28 63 1 69 30 64 1 70 30 65 1 71 31 66 1 72 31 67 1 73 33 68 1 74 33 69 1 75 35 70 1 76 36 71 1 77 37 72 1 78 38 73 1 79 39 74 1 @SUBSTRUCTURE 1 noname 1