@MOLECULE 50320102 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.3226 1.1203 0.5240 O.2 1 noname -0.2814 2 C1 2.8056 2.2689 0.6239 C.2 1 noname 0.1034 3 C2 2.6973 3.2459 1.6607 C.2 1 noname 0.0282 4 C3 3.6509 3.0275 -0.2750 C.2 1 noname 0.0575 5 C4 3.3088 4.4413 1.2462 C.2 1 noname 0.0458 6 C5 2.1067 3.0928 2.9322 C.2 1 noname 0.0207 7 O2 3.7882 4.3399 -0.0188 O.3 1 noname -0.1846 8 C6 4.3063 2.5048 -1.3183 C.2 1 noname 0.0251 9 C7 3.3883 5.5918 2.0726 C.2 1 noname -0.0014 10 C8 2.1955 4.2254 3.7870 C.2 1 noname -0.0134 11 C9 4.4468 1.1947 -1.7549 C.2 1 noname -0.0316 12 C10 2.8129 5.4575 3.3626 C.2 1 noname -0.0026 13 N1 1.6865 4.0480 5.0336 N.3 1 noname -0.1269 14 C11 4.8785 0.8117 -3.0172 C.2 1 noname -0.0194 15 C12 4.2667 0.0037 -1.0340 C.2 1 noname -0.0981 16 C13 2.4798 4.3079 6.1770 C.2 1 noname 0.1200 17 C14 4.9749 -0.5996 -2.9952 C.2 1 noname -0.0927 18 C15 5.1967 1.5734 -4.1827 C.2 1 noname -0.0033 19 N2 4.5887 -1.0584 -1.7956 N.3 1 noname -0.0705 20 O3 3.7262 4.3594 6.0980 O.2 1 noname -0.2544 21 N3 1.8174 4.5078 7.4140 N.3 1 noname -0.1232 22 C16 5.4225 -1.3443 -4.1220 C.2 1 noname -0.0323 23 C17 5.6334 0.8352 -5.3220 C.2 1 noname 0.0095 24 C18 2.3733 5.1827 8.4516 C.2 1 noname -0.0049 25 C19 5.7502 -0.5920 -5.2902 C.2 1 noname -0.0157 26 O4 5.9441 1.4969 -6.4569 O.3 1 noname -0.2765 27 C20 2.1068 4.6336 9.7443 C.2 1 noname -0.0197 28 C21 3.1559 6.3719 8.2391 C.2 1 noname -0.0197 29 C22 7.3214 1.8419 -6.4418 C.3 1 noname 0.0423 30 C23 2.6231 5.3141 10.8821 C.2 1 noname -0.0094 31 C24 3.6585 7.0656 9.3616 C.2 1 noname -0.0094 32 C25 3.3538 6.5405 10.6511 C.2 1 noname -0.0108 33 C26 3.7792 7.4868 11.6780 C.2 1 noname 0.0145 34 O5 4.7904 8.2077 11.5350 O.2 1 noname -0.2950 35 N4 2.9509 7.5423 12.8875 N.3 1 noname -0.0662 36 C27 3.6322 8.2701 13.9793 C.3 1 noname 0.0189 37 C28 1.4511 7.6864 12.8721 C.3 1 noname 0.0189 38 C29 3.3024 7.3128 15.1520 C.3 1 noname 0.0113 39 C30 1.0002 6.7507 14.0205 C.3 1 noname 0.0113 40 N5 1.8760 6.8307 15.2446 N.3 1 noname -0.3037 41 C31 1.8385 5.5534 15.9550 C.3 1 noname -0.0132 42 H1 1.6172 2.1664 3.2324 H 1 noname 0.0648 43 H2 4.8077 3.2714 -1.9090 H 1 noname 0.0658 44 H3 3.8595 6.5163 1.7390 H 1 noname 0.0651 45 H4 2.8457 6.3130 4.0373 H 1 noname 0.0640 46 H5 0.7317 3.7273 5.1092 H 1 noname 0.1385 47 H6 3.9182 -0.0858 -0.0051 H 1 noname 0.0795 48 H7 5.1108 2.6598 -4.2017 H 1 noname 0.0657 49 H8 4.5478 -2.0282 -1.5164 H 1 noname 0.1522 50 H9 0.8871 4.1452 7.5663 H 1 noname 0.1385 51 H10 5.5094 -2.4305 -4.0919 H 1 noname 0.0643 52 H11 6.0977 -1.1196 -6.1785 H 1 noname 0.0650 53 H12 1.5247 3.7193 9.8594 H 1 noname 0.0639 54 H13 3.3662 6.7441 7.2364 H 1 noname 0.0639 55 H14 7.6632 1.9275 -5.4103 H 1 noname 0.0535 56 H15 7.8954 1.0682 -6.9517 H 1 noname 0.0535 57 H16 7.4629 2.7948 -6.9517 H 1 noname 0.0535 58 H17 2.4661 4.9146 11.8840 H 1 noname 0.0631 59 H18 4.2566 7.9684 9.2380 H 1 noname 0.0631 60 H19 4.7046 8.2535 13.7850 H 1 noname 0.0449 61 H20 3.1201 9.2207 14.1289 H 1 noname 0.0449 62 H21 1.2135 8.7136 13.1485 H 1 noname 0.0449 63 H22 1.0879 7.2777 11.9292 H 1 noname 0.0449 64 H23 3.8885 6.4114 14.9732 H 1 noname 0.0443 65 H24 3.4584 7.8928 16.0616 H 1 noname 0.0443 66 H25 0.0217 7.1075 14.3417 H 1 noname 0.0443 67 H26 1.1142 5.7320 13.6499 H 1 noname 0.0443 68 H27 1.8438 5.7351 17.0297 H 1 noname 0.0394 69 H28 0.9322 5.0126 15.6824 H 1 noname 0.0394 70 H29 2.7114 4.9603 15.6824 H 1 noname 0.0394 @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 19 1 25 18 23 2 26 21 24 1 27 22 25 2 28 23 26 1 29 23 25 1 30 24 27 2 31 24 28 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 40 1 46 40 41 1 47 6 42 1 48 8 43 1 49 9 44 1 50 12 45 1 51 13 46 1 52 15 47 1 53 18 48 1 54 19 49 1 55 21 50 1 56 22 51 1 57 25 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 31 59 1 65 36 60 1 66 36 61 1 67 37 62 1 68 37 63 1 69 38 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 41 68 1 74 41 69 1 75 41 70 1 @SUBSTRUCTURE 1 noname 1