@MOLECULE 101124433 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 4.8903 0.9897 0.4023 O.3 1 noname -0.3443 2 O2 5.6954 2.8461 1.6251 O.3 1 noname -0.3468 3 O3 6.6133 6.1375 0.6108 O.3 1 noname -0.3887 4 O4 7.4614 -2.7936 0.7187 O.3 1 noname -0.3815 5 O5 10.5843 2.5056 0.8284 O.3 1 noname -0.3772 6 O6 2.7058 0.9155 -1.5448 O.3 1 noname -0.2766 7 O7 2.6846 -4.3167 0.4977 O.3 1 noname -0.2779 8 O8 6.4675 -4.4537 -1.3888 O.2 1 noname -0.2887 9 O9 0.2358 0.5150 -2.2621 O.2 1 noname -0.2889 10 O10 0.2836 -4.5440 -0.4943 O.2 1 noname -0.2913 11 O11 -0.7314 -0.1962 -4.6241 O.3 1 noname -0.2689 12 N1 8.3160 4.0231 -0.0612 N.3 1 noname -0.2779 13 N2 8.7316 1.7342 -2.4577 N.1 1 noname -0.1881 14 C1 6.9301 4.0744 -0.6026 C.3 1 noname 0.0444 15 C2 6.2973 2.6769 -0.8429 C.3 1 noname 0.0167 16 C3 5.9195 4.9430 0.2209 C.3 1 noname 0.0958 17 C4 5.9353 1.9774 0.4988 C.3 1 noname 0.1602 18 C5 5.1053 -0.1020 -0.5280 C.3 1 noname 0.0918 19 C6 5.1648 4.1629 1.3687 C.3 1 noname 0.0854 20 C7 6.3249 -2.4386 -0.0552 C.3 1 noname 0.1293 21 C8 6.4278 -0.9225 -0.3198 C.3 1 noname 0.0143 22 C9 3.8555 -0.9151 -0.4679 C.2 1 noname 0.0266 23 C10 5.0419 -2.7822 0.7488 C.3 1 noname 0.0115 24 C11 9.4182 3.7009 -1.0575 C.3 1 noname 0.1218 25 C12 3.8289 -2.2244 0.1020 C.2 1 noname 0.0242 26 C13 8.4923 3.7574 1.4231 C.3 1 noname 0.0235 27 C14 5.1240 4.8546 2.7430 C.3 1 noname -0.0359 28 C15 10.7587 3.3792 -0.3322 C.3 1 noname 0.0757 29 C16 9.3502 2.4742 1.6013 C.3 1 noname 0.0596 30 C17 2.7257 -0.3659 -1.1203 C.2 1 noname 0.0471 31 C18 6.4354 -3.2041 -1.3870 C.2 1 noname 0.1535 32 C19 2.7165 -3.0820 -0.0473 C.2 1 noname 0.0415 33 C20 1.6258 -1.2208 -1.3041 C.2 1 noname 0.0569 34 C21 1.6399 -2.5674 -0.8021 C.2 1 noname 0.0561 35 C22 9.0456 2.6337 -1.8173 C.1 1 noname 0.0756 36 C23 6.5026 -2.4703 -2.6473 C.3 1 noname -0.0026 37 C24 0.5572 -0.6899 -2.1767 C.2 1 noname 0.0991 38 C25 0.5890 -3.5383 -1.1709 C.2 1 noname 0.0913 39 C26 -0.0787 -1.7945 -2.9366 C.2 1 noname 0.0473 40 C27 -0.0548 -3.1587 -2.4521 C.2 1 noname 0.0295 41 C28 -0.7034 -1.4679 -4.1720 C.2 1 noname 0.0490 42 C29 -0.6491 -4.2093 -3.2099 C.2 1 noname -0.0194 43 C30 -1.2986 -2.5269 -4.9170 C.2 1 noname -0.0019 44 C31 -1.2688 -3.8717 -4.4436 C.2 1 noname -0.0226 45 C32 0.4176 0.0480 -5.4219 C.3 1 noname 0.0423 46 H1 6.9691 4.5368 -1.5989 H 1 noname 0.0497 47 H2 5.3988 2.7844 -1.4505 H 1 noname 0.0335 48 H3 6.9800 2.0406 -1.4061 H 1 noname 0.0335 49 H4 5.1447 5.3040 -0.4634 H 1 noname 0.0644 50 H5 6.8110 1.4308 0.8214 H 1 noname 0.0922 51 H6 5.2066 0.2956 -1.5427 H 1 noname 0.0658 52 H7 4.1273 4.0051 1.0704 H 1 noname 0.0629 53 H8 7.0248 -0.4565 0.4642 H 1 noname 0.0331 54 H9 7.0489 -0.7813 -1.2043 H 1 noname 0.0331 55 H10 4.9442 -3.8646 0.8320 H 1 noname 0.0351 56 H11 5.1579 -2.2747 1.7065 H 1 noname 0.0351 57 H12 9.5250 4.5021 -1.7888 H 1 noname 0.0654 58 H13 7.5159 3.6085 1.8841 H 1 noname 0.0455 59 H14 9.0119 4.6115 1.8574 H 1 noname 0.0455 60 H15 4.7303 5.8646 2.6299 H 1 noname 0.0258 61 H16 4.4814 4.2873 3.4163 H 1 noname 0.0258 62 H17 6.1316 4.9016 3.1562 H 1 noname 0.0258 63 H18 11.2345 4.3086 -0.0192 H 1 noname 0.0594 64 H19 11.4641 2.9325 -1.0329 H 1 noname 0.0594 65 H20 8.7634 1.6019 1.3136 H 1 noname 0.0579 66 H21 9.5744 2.3184 2.6565 H 1 noname 0.0579 67 H22 6.9111 6.6183 -0.1895 H 1 noname 0.2106 68 H23 7.4380 -3.7541 0.9120 H 1 noname 0.2114 69 H24 5.6606 -2.7544 -3.2786 H 1 noname 0.0311 70 H25 6.4615 -1.3996 -2.4470 H 1 noname 0.0311 71 H26 7.4359 -2.7089 -3.1574 H 1 noname 0.0311 72 H27 3.2729 1.4617 -0.9613 H 1 noname 0.2182 73 H28 2.7767 -4.2466 1.4709 H 1 noname 0.2182 74 H29 -0.6304 -5.1733 -2.8772 H 1 noname 0.0630 75 H30 -1.7546 -2.3191 -5.8055 H 1 noname 0.0650 76 H31 -1.7015 -4.6072 -5.0024 H 1 noname 0.0623 77 H32 0.3950 1.0748 -5.7869 H 1 noname 0.0535 78 H33 0.4247 -0.6385 -6.2685 H 1 noname 0.0535 79 H34 1.3152 -0.1048 -4.8226 H 1 noname 0.0535 @BOND 1 17 1 1 2 18 1 1 3 2 17 1 4 2 19 1 5 16 3 1 6 3 67 1 7 20 4 1 8 4 68 1 9 5 28 1 10 5 29 1 11 6 30 1 12 6 72 1 13 7 32 1 14 7 73 1 15 8 31 2 16 9 37 2 17 10 38 2 18 11 41 1 19 11 45 1 20 14 12 1 21 12 24 1 22 12 26 1 23 13 35 3 24 14 15 1 25 14 16 1 26 14 46 1 27 15 17 1 28 15 47 1 29 15 48 1 30 16 19 1 31 16 49 1 32 17 50 1 33 18 21 1 34 18 22 1 35 18 51 1 36 19 27 1 37 19 52 1 38 20 21 1 39 20 23 1 40 20 31 1 41 21 53 1 42 21 54 1 43 22 25 2 44 22 30 1 45 23 25 1 46 23 55 1 47 23 56 1 48 24 28 1 49 24 35 1 50 24 57 1 51 25 32 1 52 26 29 1 53 26 58 1 54 26 59 1 55 27 60 1 56 27 61 1 57 27 62 1 58 28 63 1 59 28 64 1 60 29 65 1 61 29 66 1 62 30 33 2 63 31 36 1 64 32 34 2 65 33 34 1 66 33 37 1 67 34 38 1 68 36 69 1 69 36 70 1 70 36 71 1 71 37 39 1 72 38 40 1 73 39 40 2 74 39 41 1 75 40 42 1 76 41 43 2 77 42 44 2 78 42 74 1 79 43 44 1 80 43 75 1 81 44 76 1 82 45 77 1 83 45 78 1 84 45 79 1 @SUBSTRUCTURE 1 noname 1