@MOLECULE 50314333 79 85 1 SMALL USER_CHARGES @ATOM 1 O1 2.0067 -1.3190 -0.0112 O.2 1 noname -0.2814 2 C1 1.3854 -0.2628 -0.2579 C.2 1 noname 0.1034 3 C2 0.1725 0.2897 0.2982 C.2 1 noname 0.0282 4 C3 1.6428 0.8018 -1.1882 C.2 1 noname 0.0581 5 C4 -0.1931 1.4592 -0.3801 C.2 1 noname 0.0458 6 C5 -0.6053 -0.1949 1.3609 C.2 1 noname 0.0207 7 O2 0.6867 1.7362 -1.3513 O.3 1 noname -0.1846 8 C6 2.8225 0.8610 -1.8262 C.2 1 noname 0.0299 9 C7 -1.3471 2.2319 -0.0846 C.2 1 noname -0.0014 10 C8 -1.7762 0.5760 1.7045 C.2 1 noname -0.0134 11 C9 3.2911 1.8762 -2.6344 C.2 1 noname -0.0168 12 C10 -2.1422 1.7518 0.9847 C.2 1 noname -0.0026 13 N1 -2.6129 0.2827 2.7371 N.3 1 noname -0.1269 14 C11 4.4500 1.8719 -3.4236 C.2 1 noname -0.0337 15 C12 2.7567 3.1690 -2.7334 C.2 1 noname -0.0980 16 C13 -2.0846 -0.3398 3.8806 C.2 1 noname 0.1208 17 C14 5.4375 0.9072 -3.7999 C.2 1 noname -0.0062 18 C15 4.5630 3.1972 -3.8778 C.2 1 noname 0.0770 19 N2 3.5389 3.9536 -3.4852 N.3 1 noname -0.0242 20 O3 -0.8430 -0.4721 3.9377 O.2 1 noname -0.2543 21 N3 -2.8321 -0.8254 4.9636 N.3 1 noname -0.1180 22 N4 5.3734 -0.4392 -3.4723 N.3 1 noname -0.1279 23 C16 6.5397 1.3692 -4.6017 C.2 1 noname -0.0626 24 N5 5.6357 3.5849 -4.6257 N.2 1 noname -0.2869 25 C17 3.3220 5.3110 -3.7990 C.3 1 noname -0.0597 26 C18 -2.2033 -1.4678 5.9887 C.2 1 noname 0.0128 27 C19 4.1931 -1.2120 -3.8484 C.3 1 noname 0.0038 28 C20 6.5080 -1.1155 -2.8557 C.3 1 noname 0.0038 29 C21 6.6280 2.7237 -4.9952 C.2 1 noname -0.0081 30 C22 -3.0517 -1.8626 7.0588 C.2 1 noname 0.0221 31 C23 -0.7927 -1.7722 6.0841 C.2 1 noname -0.0159 32 C24 4.4372 -2.7009 -4.2189 C.3 1 noname -0.0288 33 C25 7.0571 -2.2060 -3.8166 C.3 1 noname -0.0288 34 N6 -2.4808 -2.5088 8.1296 N.2 1 noname -0.2473 35 C26 -0.2247 -2.4386 7.1959 C.2 1 noname -0.0194 36 C27 5.9297 -2.9718 -4.6046 C.3 1 noname 0.0357 37 C28 -1.1353 -2.7971 8.2248 C.2 1 noname -0.0041 38 C29 6.1082 -4.4339 -4.2486 C.2 1 noname 0.1347 39 O4 5.4119 -4.9883 -3.3709 O.2 1 noname -0.2735 40 N7 7.1299 -5.1542 -4.9810 N.3 1 noname -0.1255 41 C30 7.4416 -6.4664 -4.7854 C.2 1 noname 0.0132 42 C31 7.8522 -4.4482 -5.9649 C.3 1 noname -0.0006 43 C32 8.4464 -7.0572 -5.6084 C.2 1 noname 0.0217 44 C33 6.8393 -7.3246 -3.8048 C.2 1 noname -0.0163 45 N8 8.7616 -8.3910 -5.4045 N.2 1 noname -0.2474 46 C34 7.1642 -8.7002 -3.5941 C.2 1 noname -0.0195 47 C35 8.1644 -9.1908 -4.4521 C.2 1 noname -0.0050 48 H1 -0.3196 -1.1078 1.8836 H 1 noname 0.0648 49 H2 3.4665 -0.0048 -1.6721 H 1 noname 0.0658 50 H3 -1.6052 3.1328 -0.6411 H 1 noname 0.0651 51 H4 -3.0474 2.2943 1.2572 H 1 noname 0.0640 52 H5 -3.5917 0.5188 2.6575 H 1 noname 0.1385 53 H6 1.8338 3.5252 -2.2759 H 1 noname 0.0798 54 H7 -3.8347 -0.7110 5.0058 H 1 noname 0.1385 55 H8 7.3229 0.6798 -4.9171 H 1 noname 0.0655 56 H9 3.2300 5.8866 -2.8780 H 1 noname 0.0436 57 H10 4.1629 5.6883 -4.3808 H 1 noname 0.0436 58 H11 2.4053 5.4073 -4.3808 H 1 noname 0.0436 59 H12 3.5792 -1.2127 -2.9477 H 1 noname 0.0435 60 H13 3.8330 -0.7218 -4.7530 H 1 noname 0.0435 61 H14 7.2779 -0.3522 -2.7432 H 1 noname 0.0435 62 H15 6.1063 -1.6183 -1.9760 H 1 noname 0.0435 63 H16 7.4622 3.1047 -5.5843 H 1 noname 0.0840 64 H17 -4.1250 -1.6726 7.0582 H 1 noname 0.0856 65 H18 -0.1218 -1.4840 5.2748 H 1 noname 0.0640 66 H19 4.2454 -3.2736 -3.3115 H 1 noname 0.0287 67 H20 3.8487 -2.8894 -5.1169 H 1 noname 0.0287 68 H21 7.6414 -1.6713 -4.5656 H 1 noname 0.0287 69 H22 7.5376 -2.9468 -3.1775 H 1 noname 0.0287 70 H23 0.8408 -2.6605 7.2555 H 1 noname 0.0639 71 H24 6.0571 -2.6819 -5.6476 H 1 noname 0.0398 72 H25 -0.7889 -3.3125 9.1206 H 1 noname 0.0839 73 H26 8.5511 -3.7650 -5.4823 H 1 noname 0.0403 74 H27 8.4040 -5.1534 -6.5865 H 1 noname 0.0403 75 H28 7.1598 -3.8805 -6.5865 H 1 noname 0.0403 76 H29 8.9673 -6.4959 -6.3841 H 1 noname 0.0856 77 H30 6.0688 -6.8947 -3.1649 H 1 noname 0.0640 78 H31 6.6872 -9.3253 -2.8392 H 1 noname 0.0639 79 H32 8.4886 -10.2287 -4.3762 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 2 49 41 44 1 50 43 45 1 51 44 46 2 52 45 47 2 53 46 47 1 54 6 48 1 55 8 49 1 56 9 50 1 57 12 51 1 58 13 52 1 59 15 53 1 60 21 54 1 61 23 55 1 62 25 56 1 63 25 57 1 64 25 58 1 65 27 59 1 66 27 60 1 67 28 61 1 68 28 62 1 69 29 63 1 70 30 64 1 71 31 65 1 72 32 66 1 73 32 67 1 74 33 68 1 75 33 69 1 76 35 70 1 77 36 71 1 78 37 72 1 79 42 73 1 80 42 74 1 81 42 75 1 82 43 76 1 83 44 77 1 84 46 78 1 85 47 79 1 @SUBSTRUCTURE 1 noname 1