@MOLECULE 115967 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.8751 8.6117 -0.1003 O.2 1 noname -0.2953 2 C1 3.1106 8.9066 -1.0442 C.2 1 noname 0.0423 3 N1 1.9485 8.1174 -1.4950 N.3 1 noname -0.0693 4 C2 3.2189 10.1524 -1.9346 C.3 1 noname 0.0226 5 C3 1.1613 9.0453 -2.3565 C.3 1 noname 0.0063 6 C4 2.3571 6.8230 -2.1193 C.3 1 noname 0.0190 7 C5 1.9265 10.3146 -2.7148 C.3 1 noname -0.0316 8 C6 1.2414 5.9874 -2.7913 C.3 1 noname 0.0191 9 N2 1.7266 4.6252 -2.8280 N.3 1 noname -0.0690 10 C7 0.8498 3.8747 -3.7225 C.2 1 noname 0.0149 11 C8 2.8404 4.1162 -2.1291 C.3 1 noname -0.0054 12 O2 -0.1175 4.3814 -4.3309 O.2 1 noname -0.2949 13 C9 1.2266 2.4661 -3.8291 C.2 1 noname -0.0086 14 C10 0.1525 1.5367 -3.7867 C.2 1 noname -0.0069 15 C11 2.6057 2.1067 -3.9882 C.2 1 noname -0.0111 16 C12 0.4951 0.1688 -3.9053 C.2 1 noname -0.0240 17 C13 -1.2326 1.9705 -3.6288 C.3 1 noname 0.0087 18 C14 2.9094 0.7261 -4.0879 C.2 1 noname -0.0274 19 C15 1.8608 -0.2643 -4.0597 C.2 1 noname -0.0147 20 C16 2.2083 -1.6730 -4.2072 C.2 1 noname 0.0474 21 N3 3.5459 -1.9898 -4.3289 N.2 1 noname -0.2232 22 C17 1.2731 -2.7821 -4.2459 C.2 1 noname 0.0397 23 C18 4.0292 -3.2553 -4.4770 C.2 1 noname 0.0453 24 C19 -0.0227 -2.6813 -4.1536 C.1 1 noname -0.0102 25 C20 1.7881 -4.0865 -4.3987 C.2 1 noname 0.0368 26 N4 3.1311 -4.2809 -4.5077 N.2 1 noname -0.2318 27 C21 -1.1904 -2.4619 -4.0612 C.1 1 noname -0.0269 28 C22 0.8800 -5.2290 -4.4401 C.3 1 noname 0.0467 29 C23 -2.4398 -2.1188 -3.9594 C.2 1 noname -0.0258 30 C24 1.2099 -6.1846 -3.2916 C.3 1 noname -0.0597 31 C25 -3.1848 -1.7782 -5.1200 C.2 1 noname 0.0129 32 C26 -3.0698 -2.0698 -2.6755 C.2 1 noname -0.0243 33 N5 -4.5037 -1.4237 -4.9473 N.2 1 noname -0.2633 34 C27 -4.4380 -1.6998 -2.5211 C.2 1 noname -0.0315 35 C28 -5.1348 -1.3768 -3.7145 C.2 1 noname 0.0173 36 N6 -6.4248 -1.0205 -3.6481 N.3 1 noname -0.1209 37 H1 3.2948 11.0142 -1.2715 H 1 noname 0.0361 38 H2 4.0035 9.9563 -2.6655 H 1 noname 0.0361 39 H3 0.9968 8.5094 -3.2913 H 1 noname 0.0435 40 H4 0.3108 9.3579 -1.7506 H 1 noname 0.0435 41 H5 3.0381 7.1106 -2.9204 H 1 noname 0.0449 42 H6 2.7194 6.2215 -1.2856 H 1 noname 0.0449 43 H7 1.3862 11.1673 -2.3037 H 1 noname 0.0284 44 H8 2.1650 10.2816 -3.7779 H 1 noname 0.0284 45 H9 0.3686 5.9857 -2.1383 H 1 noname 0.0449 46 H10 1.1453 6.3079 -3.8286 H 1 noname 0.0449 47 H11 2.6641 4.1967 -1.0565 H 1 noname 0.0399 48 H12 2.9890 3.0697 -2.3953 H 1 noname 0.0399 49 H13 3.7290 4.6886 -2.3953 H 1 noname 0.0399 50 H14 3.3955 2.8567 -4.0319 H 1 noname 0.0631 51 H15 -0.3092 -0.5663 -3.8772 H 1 noname 0.0632 52 H16 -1.4713 2.0453 -2.5679 H 1 noname 0.0280 53 H17 -1.3643 2.9444 -4.1004 H 1 noname 0.0280 54 H18 -1.8963 1.2458 -4.1004 H 1 noname 0.0280 55 H19 3.9523 0.4251 -4.1865 H 1 noname 0.0629 56 H20 5.0994 -3.4410 -4.5681 H 1 noname 0.1061 57 H21 -0.1165 -4.8267 -4.2577 H 1 noname 0.0329 58 H22 1.0952 -5.7493 -5.3734 H 1 noname 0.0329 59 H23 1.1110 -7.2141 -3.6358 H 1 noname 0.0234 60 H24 2.2322 -6.0102 -2.9562 H 1 noname 0.0234 61 H25 0.5215 -6.0102 -2.4647 H 1 noname 0.0234 62 H26 -2.7539 -1.7887 -6.1211 H 1 noname 0.0853 63 H27 -2.4897 -2.3220 -1.7878 H 1 noname 0.0637 64 H28 -4.9239 -1.6659 -1.5460 H 1 noname 0.0656 65 H29 -6.6781 -0.0430 -3.6230 H 1 noname 0.1257 66 H30 -7.1439 -1.7293 -3.6230 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 2 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 24 27 3 29 25 28 1 30 25 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 7 44 1 48 8 45 1 49 8 46 1 50 11 47 1 51 11 48 1 52 11 49 1 53 15 50 1 54 16 51 1 55 17 52 1 56 17 53 1 57 17 54 1 58 18 55 1 59 23 56 1 60 28 57 1 61 28 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 34 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1