@MOLECULE 57299830 69 69 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8867 -1.6605 -0.2677 S.3 1 noname -0.1167 2 O1 3.7837 2.5048 -2.4088 O.2 1 noname -0.3036 3 C1 -11.7647 -2.2454 3.4499 C.3 1 noname -0.0533 4 C2 -12.8527 -3.2899 3.7074 C.3 1 noname -0.0533 5 C3 -10.5040 -2.9395 2.9307 C.3 1 noname -0.0533 6 C4 -14.1134 -2.5957 4.2266 C.3 1 noname -0.0533 7 C5 -9.4160 -1.8950 2.6732 C.3 1 noname -0.0533 8 C6 -15.2014 -3.6402 4.4841 C.3 1 noname -0.0533 9 C7 -8.1553 -2.5891 2.1540 C.3 1 noname -0.0533 10 C8 -16.4621 -2.9461 5.0033 C.3 1 noname -0.0533 11 C9 -7.0673 -1.5446 1.8965 C.3 1 noname -0.0533 12 C10 -17.5500 -3.9906 5.2608 C.3 1 noname -0.0533 13 C11 -5.8066 -2.2388 1.3773 C.3 1 noname -0.0532 14 C12 -18.8108 -3.2964 5.7800 C.3 1 noname -0.0533 15 C13 -4.7186 -1.1943 1.1198 C.3 1 noname -0.0525 16 C14 -19.8987 -4.3409 6.0375 C.3 1 noname -0.0535 17 C15 -3.4579 -1.8884 0.6006 C.3 1 noname -0.0438 18 C16 -21.1595 -3.6468 6.5567 C.3 1 noname -0.0561 19 C17 -2.3699 -0.8439 0.3431 C.3 1 noname -0.0020 20 C18 -22.2474 -4.6913 6.8143 C.3 1 noname -0.0654 21 C19 0.3435 -0.4795 -0.5589 C.2 1 noname -0.0105 22 C20 0.8035 0.3164 0.4836 C.2 1 noname -0.0279 23 C21 0.8718 -0.3265 -1.8355 C.2 1 noname -0.0279 24 C22 1.7919 1.2654 0.2497 C.2 1 noname -0.0146 25 C23 1.8602 0.6224 -2.0694 C.2 1 noname -0.0146 26 C24 2.3202 1.4183 -1.0269 C.2 1 noname -0.0205 27 C25 3.3086 2.3673 -1.2608 C.2 1 noname 0.0870 28 H1 -12.1171 -1.5292 2.7075 H 1 noname 0.0266 29 H2 -11.5355 -1.7229 4.3786 H 1 noname 0.0266 30 H3 -13.0819 -3.8123 2.7787 H 1 noname 0.0266 31 H4 -12.5003 -4.0060 4.4498 H 1 noname 0.0266 32 H5 -10.7332 -3.4620 2.0020 H 1 noname 0.0266 33 H6 -10.1516 -3.6557 3.6731 H 1 noname 0.0266 34 H7 -14.4657 -1.8796 3.4842 H 1 noname 0.0266 35 H8 -13.8842 -2.0732 5.1553 H 1 noname 0.0266 36 H9 -9.7684 -1.1788 1.9308 H 1 noname 0.0266 37 H10 -9.1868 -1.3725 3.6019 H 1 noname 0.0266 38 H11 -15.4305 -4.1627 3.5554 H 1 noname 0.0266 39 H12 -14.8490 -4.3564 5.2265 H 1 noname 0.0266 40 H13 -8.3845 -3.1116 1.2253 H 1 noname 0.0266 41 H14 -7.8029 -3.3053 2.8964 H 1 noname 0.0266 42 H15 -16.8144 -2.2299 4.2609 H 1 noname 0.0266 43 H16 -16.2329 -2.4236 5.9321 H 1 noname 0.0266 44 H17 -7.4197 -0.8285 1.1541 H 1 noname 0.0266 45 H18 -6.8381 -1.0221 2.8252 H 1 noname 0.0266 46 H19 -17.7792 -4.5131 4.3321 H 1 noname 0.0266 47 H20 -17.1977 -4.7067 6.0032 H 1 noname 0.0266 48 H21 -6.0358 -2.7613 0.4485 H 1 noname 0.0266 49 H22 -5.4542 -2.9549 2.1196 H 1 noname 0.0266 50 H23 -19.1631 -2.5803 5.0377 H 1 noname 0.0266 51 H24 -18.5816 -2.7740 6.7088 H 1 noname 0.0266 52 H25 -5.0710 -0.4781 0.3774 H 1 noname 0.0267 53 H26 -4.4894 -0.6718 2.0485 H 1 noname 0.0267 54 H27 -20.1279 -4.8634 5.1088 H 1 noname 0.0266 55 H28 -19.5464 -5.0571 6.7799 H 1 noname 0.0266 56 H29 -3.6871 -2.4109 -0.3282 H 1 noname 0.0275 57 H30 -3.1055 -2.6046 1.3429 H 1 noname 0.0275 58 H31 -21.5118 -2.9307 5.8144 H 1 noname 0.0264 59 H32 -20.9303 -3.1243 7.4855 H 1 noname 0.0264 60 H33 -2.7223 -0.1278 -0.3993 H 1 noname 0.0383 61 H34 -2.1407 -0.3214 1.2718 H 1 noname 0.0383 62 H35 -23.1456 -4.1968 7.1841 H 1 noname 0.0230 63 H36 -22.4766 -5.2138 5.8855 H 1 noname 0.0230 64 H37 -21.8951 -5.4075 7.5566 H 1 noname 0.0230 65 H38 0.4158 0.2042 1.4204 H 1 noname 0.0634 66 H39 0.5342 -0.9106 -2.6005 H 1 noname 0.0634 67 H40 2.1294 1.8494 1.0147 H 1 noname 0.0630 68 H41 2.2479 0.7347 -3.0062 H 1 noname 0.0630 69 H42 3.6462 2.9513 -0.4958 H 1 noname 0.1098 @BOND 1 1 19 1 2 1 21 1 3 2 27 2 4 3 4 1 5 3 5 1 6 3 28 1 7 3 29 1 8 4 6 1 9 4 30 1 10 4 31 1 11 5 7 1 12 5 32 1 13 5 33 1 14 6 8 1 15 6 34 1 16 6 35 1 17 7 9 1 18 7 36 1 19 7 37 1 20 8 10 1 21 8 38 1 22 8 39 1 23 9 11 1 24 9 40 1 25 9 41 1 26 10 12 1 27 10 42 1 28 10 43 1 29 11 13 1 30 11 44 1 31 11 45 1 32 12 14 1 33 12 46 1 34 12 47 1 35 13 15 1 36 13 48 1 37 13 49 1 38 14 16 1 39 14 50 1 40 14 51 1 41 15 17 1 42 15 52 1 43 15 53 1 44 16 18 1 45 16 54 1 46 16 55 1 47 17 19 1 48 17 56 1 49 17 57 1 50 18 20 1 51 18 58 1 52 18 59 1 53 19 60 1 54 19 61 1 55 20 62 1 56 20 63 1 57 20 64 1 58 21 22 2 59 21 23 1 60 22 24 1 61 22 65 1 62 23 25 2 63 23 66 1 64 24 26 2 65 24 67 1 66 25 26 1 67 25 68 1 68 26 27 1 69 27 69 1 @SUBSTRUCTURE 1 noname 1