@MOLECULE 50320094 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.8880 -1.3284 -0.4237 O.2 1 noname -0.2814 2 C1 1.3158 -0.2173 -0.4435 C.2 1 noname 0.1035 3 C2 0.2121 0.2827 0.3101 C.2 1 noname 0.0282 4 C3 1.5653 0.9702 -1.2402 C.2 1 noname 0.0583 5 C4 -0.2150 1.4897 -0.2752 C.2 1 noname 0.0458 6 C5 -0.4126 -0.2748 1.4355 C.2 1 noname 0.0207 7 O2 0.5363 1.8258 -1.3375 O.3 1 noname -0.1845 8 C6 2.7162 1.2650 -1.8485 C.2 1 noname 0.0302 9 C7 -1.3147 2.2537 0.1754 C.2 1 noname -0.0014 10 C8 -1.5255 0.4568 1.9184 C.2 1 noname -0.0134 11 C9 3.9738 0.6490 -1.8335 C.2 1 noname -0.0118 12 C10 -1.9714 1.6954 1.2937 C.2 1 noname -0.0026 13 N1 -2.0732 -0.1418 3.0006 N.3 1 noname -0.1269 14 C11 4.8609 0.5493 -2.9248 C.2 1 noname -0.0747 15 C12 4.6330 0.0298 -0.7591 C.2 1 noname -0.0142 16 C13 -2.7116 0.6725 3.9275 C.2 1 noname 0.1208 17 N2 5.9951 -0.0784 -2.5383 N.3 1 noname -0.0509 18 C14 4.6811 0.8772 -4.2946 C.2 1 noname 0.0138 19 C15 5.8760 -0.4278 -1.2587 C.2 1 noname -0.0835 20 C16 4.2880 -0.1741 0.6099 C.2 1 noname -0.0024 21 O3 -2.6533 1.9099 3.7600 O.2 1 noname -0.2543 22 N3 -3.4145 0.1936 5.0348 N.3 1 noname -0.1180 23 C17 5.6835 1.0248 -5.2520 C.2 1 noname 0.0294 24 C18 3.4786 0.9924 -4.9798 C.2 1 noname -0.0653 25 C19 6.8109 -1.1530 -0.4689 C.2 1 noname -0.0315 26 C20 5.2070 -0.8972 1.4243 C.2 1 noname 0.0096 27 C21 -4.0033 1.1057 5.8608 C.2 1 noname 0.0128 28 N4 5.0728 1.1828 -6.4310 N.2 1 noname -0.3377 29 C22 7.1238 1.0098 -5.0133 C.3 1 noname 0.0444 30 N5 3.7869 1.1615 -6.2719 N.3 1 noname -0.0470 31 C23 2.1384 0.9395 -4.4032 C.3 1 noname 0.0203 32 C24 6.4412 -1.3848 0.8880 C.2 1 noname -0.0156 33 O4 4.9091 -1.1257 2.7210 O.3 1 noname -0.2765 34 C25 -4.6654 0.5340 6.9806 C.2 1 noname 0.0221 35 C26 -4.0276 2.5470 5.7314 C.2 1 noname -0.0159 36 C27 2.8452 1.2971 -7.3125 C.3 1 noname -0.0402 37 C28 4.2037 -2.3528 2.8355 C.3 1 noname 0.0423 38 N6 -5.2683 1.4004 7.8397 N.2 1 noname -0.2473 39 C29 -4.6560 3.4398 6.6289 C.2 1 noname -0.0194 40 C30 -5.2869 2.7673 7.7111 C.2 1 noname -0.0041 41 H1 -0.0628 -1.1987 1.8961 H 1 noname 0.0648 42 H2 2.6112 2.1603 -2.4612 H 1 noname 0.0659 43 H3 -1.6269 3.1859 -0.2954 H 1 noname 0.0651 44 H4 -2.8383 2.2302 1.6819 H 1 noname 0.0640 45 H5 -2.0088 -1.1437 3.1106 H 1 noname 0.1385 46 H6 6.8045 -0.2581 -3.1152 H 1 noname 0.1528 47 H7 3.3538 0.2096 1.0198 H 1 noname 0.0657 48 H8 -3.4953 -0.7932 5.2343 H 1 noname 0.1385 49 H9 7.7554 -1.5102 -0.8795 H 1 noname 0.0643 50 H10 7.3142 1.0078 -3.9401 H 1 noname 0.0296 51 H11 7.5570 0.1153 -5.4608 H 1 noname 0.0296 52 H12 7.5755 1.8952 -5.4608 H 1 noname 0.0296 53 H13 2.2104 0.9423 -3.3155 H 1 noname 0.0293 54 H14 1.5669 1.8076 -4.7317 H 1 noname 0.0293 55 H15 1.6372 0.0290 -4.7317 H 1 noname 0.0293 56 H16 7.1181 -1.9480 1.5305 H 1 noname 0.0650 57 H17 -4.7096 -0.5377 7.1749 H 1 noname 0.0856 58 H18 -3.5255 3.0028 4.8780 H 1 noname 0.0640 59 H19 2.5362 0.3092 -7.6540 H 1 noname 0.0453 60 H20 1.9758 1.8435 -6.9469 H 1 noname 0.0453 61 H21 3.2956 1.8435 -8.1412 H 1 noname 0.0453 62 H22 4.0645 -2.5950 3.8891 H 1 noname 0.0535 63 H23 3.2310 -2.2591 2.3526 H 1 noname 0.0535 64 H24 4.7742 -3.1462 2.3526 H 1 noname 0.0535 65 H25 -4.6544 4.5223 6.5013 H 1 noname 0.0639 66 H26 -5.8127 3.3294 8.4829 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 2 16 11 15 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 2 23 16 22 1 24 17 19 1 25 18 23 1 26 18 24 2 27 19 25 1 28 20 26 2 29 22 27 1 30 23 28 2 31 23 29 1 32 24 30 1 33 24 31 1 34 25 32 2 35 26 33 1 36 26 32 1 37 27 34 2 38 27 35 1 39 28 30 1 40 30 36 1 41 33 37 1 42 34 38 1 43 35 39 2 44 38 40 2 45 39 40 1 46 6 41 1 47 8 42 1 48 9 43 1 49 12 44 1 50 13 45 1 51 17 46 1 52 20 47 1 53 22 48 1 54 25 49 1 55 29 50 1 56 29 51 1 57 29 52 1 58 31 53 1 59 31 54 1 60 31 55 1 61 32 56 1 62 34 57 1 63 35 58 1 64 36 59 1 65 36 60 1 66 36 61 1 67 37 62 1 68 37 63 1 69 37 64 1 70 39 65 1 71 40 66 1 @SUBSTRUCTURE 1 noname 1