@MOLECULE DB00955 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 10.2542 -2.2287 -0.7988 O.3 1 noname -0.2607 2 C1 11.1012 -2.2900 -1.8585 C.2 1 noname -0.0254 3 C2 9.0581 -3.0479 -0.9313 C.3 1 noname 0.1787 4 C3 11.2603 -3.3763 -2.6352 C.2 1 noname -0.0215 5 C4 11.8724 -1.1263 -2.1679 C.3 1 noname 0.0396 6 O2 8.1371 -2.8873 0.1745 O.3 1 noname -0.3428 7 C5 9.4436 -4.5330 -1.2342 C.3 1 noname 0.0599 8 C6 10.4760 -4.5870 -2.4056 C.3 1 noname -0.0122 9 N1 10.9746 -0.0107 -2.4624 N.3 1 noname -0.3248 10 C7 7.6817 -1.5218 0.3750 C.3 1 noname 0.1044 11 N2 10.0258 -5.2026 -0.0655 N.3 1 noname -0.3231 12 C8 6.7498 -1.0190 -0.7715 C.3 1 noname 0.1096 13 C9 7.0915 -1.4111 1.8221 C.3 1 noname 0.0350 14 O3 6.9453 0.3477 -1.1139 O.3 1 noname -0.3874 15 C10 5.2392 -1.2930 -0.5186 C.3 1 noname 0.1047 16 N3 8.0750 -0.6797 2.6005 N.3 1 noname -0.3253 17 C11 5.7389 -0.6407 1.9938 C.3 1 noname -0.0172 18 O4 4.8819 -2.6934 -0.6400 O.3 1 noname -0.3419 19 C12 4.6983 -0.8282 0.8628 C.3 1 noname 0.0375 20 C13 5.2092 -3.2707 -1.9385 C.3 1 noname 0.1880 21 N4 3.9968 0.4241 0.5925 N.3 1 noname -0.3115 22 O5 4.8813 -4.6833 -1.8823 O.3 1 noname -0.3468 23 C14 4.6982 -2.5255 -3.2227 C.3 1 noname 0.1305 24 C15 3.4437 0.9516 1.8388 C.3 1 noname -0.0073 25 C16 3.5940 -5.1276 -2.3760 C.3 1 noname 0.0776 26 O6 3.6432 -1.6431 -2.8696 O.3 1 noname -0.3830 27 C17 4.2142 -3.4908 -4.3372 C.3 1 noname 0.0689 28 C18 5.7738 -1.5666 -3.7370 C.3 1 noname -0.0294 29 C19 2.7088 2.2634 1.5557 C.3 1 noname -0.0527 30 C20 3.2801 -4.6234 -3.8210 C.3 1 noname 0.0958 31 N5 3.5263 -2.7280 -5.3776 N.3 1 noname -0.3119 32 O7 3.3207 -5.7187 -4.7238 O.3 1 noname -0.3888 33 C21 3.0703 -3.6374 -6.4276 C.3 1 noname -0.0159 34 H1 8.4828 -2.6080 -1.7459 H 1 noname 0.0943 35 H2 12.0028 -3.2783 -3.4271 H 1 noname 0.0600 36 H3 12.4184 -0.8687 -1.2603 H 1 noname 0.0497 37 H4 12.4160 -1.3524 -3.0852 H 1 noname 0.0497 38 H5 8.5364 -5.0951 -1.4557 H 1 noname 0.0518 39 H6 9.9004 -4.7041 -3.3238 H 1 noname 0.0328 40 H7 11.2212 -5.3334 -2.1307 H 1 noname 0.0328 41 H8 11.3458 0.9231 -2.5642 H 1 noname 0.1188 42 H9 9.9830 -0.1738 -2.5642 H 1 noname 0.1188 43 H10 8.5700 -0.8956 0.2918 H 1 noname 0.0649 44 H11 11.0091 -5.4330 -0.0533 H 1 noname 0.1188 45 H12 9.4432 -5.4330 0.7267 H 1 noname 0.1188 46 H13 7.0786 -1.5255 -1.6790 H 1 noname 0.0656 47 H14 6.9301 -2.4263 2.1848 H 1 noname 0.0491 48 H15 7.0201 0.8708 -0.3125 H 1 noname 0.2106 49 H16 4.7455 -0.7594 -1.3308 H 1 noname 0.0649 50 H17 8.9391 -1.1271 2.8712 H 1 noname 0.1187 51 H18 7.8951 0.2766 2.8712 H 1 noname 0.1187 52 H19 5.2717 -1.0647 2.8826 H 1 noname 0.0300 53 H20 5.9996 0.4173 1.9672 H 1 noname 0.0300 54 H21 4.0195 -1.5804 1.2645 H 1 noname 0.0493 55 H22 6.2940 -3.1868 -2.0041 H 1 noname 0.0954 56 H23 3.9078 0.8578 -0.3152 H 1 noname 0.1225 57 H24 2.7024 0.2243 2.1699 H 1 noname 0.0425 58 H25 4.2997 1.1844 2.4723 H 1 noname 0.0425 59 H26 3.6789 -6.2134 -2.4215 H 1 noname 0.0595 60 H27 2.8697 -4.6652 -1.7054 H 1 noname 0.0595 61 H28 3.5780 -1.5887 -1.9134 H 1 noname 0.2111 62 H29 5.0917 -3.9499 -4.7925 H 1 noname 0.0524 63 H30 6.2870 -1.1089 -2.8913 H 1 noname 0.0262 64 H31 6.4925 -2.1181 -4.3430 H 1 noname 0.0262 65 H32 5.3080 -0.7895 -4.3430 H 1 noname 0.0262 66 H33 2.4413 2.7408 2.4984 H 1 noname 0.0243 67 H34 3.3572 2.9269 0.9835 H 1 noname 0.0243 68 H35 1.8043 2.0569 0.9835 H 1 noname 0.0243 69 H36 2.2555 -4.2521 -3.8417 H 1 noname 0.0642 70 H37 3.3875 -1.7276 -5.3719 H 1 noname 0.1223 71 H38 3.3512 -6.5406 -4.2286 H 1 noname 0.2106 72 H39 3.2116 -4.6681 -6.1023 H 1 noname 0.0391 73 H40 2.0133 -3.4611 -6.6272 H 1 noname 0.0391 74 H41 3.6460 -3.4611 -7.3363 H 1 noname 0.0391 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 10 6 1 10 7 11 1 11 7 8 1 12 10 12 1 13 10 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 15 18 1 19 15 19 1 20 17 19 1 21 20 18 1 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 27 31 1 33 27 30 1 34 30 32 1 35 31 33 1 36 3 34 1 37 4 35 1 38 5 36 1 39 5 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 12 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 17 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 24 57 1 60 24 58 1 61 25 59 1 62 25 60 1 63 26 61 1 64 27 62 1 65 28 63 1 66 28 64 1 67 28 65 1 68 29 66 1 69 29 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 74 33 72 1 75 33 73 1 76 33 74 1 @SUBSTRUCTURE 1 noname 1