@MOLECULE 76972158 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9130 3.1607 -0.4251 O.2 1 noname -0.2961 2 O2 -6.4132 0.4471 1.2146 O.3 1 noname -0.2138 3 O3 -5.6574 -1.5117 0.3995 O.2 1 noname -0.2494 4 O4 -1.5323 -0.4423 -4.1879 O.3 1 noname -0.2189 5 O5 -2.5610 -2.0759 -3.0278 O.2 1 noname -0.2559 6 N1 -3.8667 1.2470 0.1004 N.3 1 noname -0.0713 7 C1 4.6890 2.8308 1.6441 C.3 1 noname -0.0533 8 C2 5.8208 1.8779 2.0341 C.3 1 noname -0.0533 9 C3 3.3864 2.0420 1.4966 C.3 1 noname -0.0533 10 C4 7.1235 2.6666 2.1816 C.3 1 noname -0.0533 11 C5 2.2546 2.9949 1.1067 C.3 1 noname -0.0533 12 C6 8.2553 1.7138 2.5716 C.3 1 noname -0.0533 13 C7 0.9519 2.2061 0.9591 C.3 1 noname -0.0533 14 C8 9.5580 2.5025 2.7191 C.3 1 noname -0.0533 15 C9 -0.1799 3.1590 0.5692 C.3 1 noname -0.0528 16 C10 10.6897 1.5496 3.1091 C.3 1 noname -0.0533 17 C11 -1.4825 2.3703 0.4216 C.3 1 noname -0.0450 18 C12 11.9924 2.3384 3.2566 C.3 1 noname -0.0535 19 C13 -2.6143 3.3231 0.0317 C.3 1 noname 0.0212 20 C14 13.1242 1.3855 3.6465 C.3 1 noname -0.0561 21 C15 -3.8574 2.5705 -0.1091 C.2 1 noname 0.0407 22 C16 -4.7831 0.4299 -0.5930 C.3 1 noname 0.1004 23 C17 14.4269 2.1743 3.7941 C.3 1 noname -0.0654 24 C18 -4.0184 -0.5984 -1.4289 C.3 1 noname -0.0184 25 C19 -3.1205 0.1269 -2.4332 C.3 1 noname 0.0355 26 C20 -5.6399 -0.2623 0.3654 C.2 1 noname 0.1440 27 C21 -2.3908 -0.8543 -3.2309 C.2 1 noname 0.1348 28 H1 4.5692 3.5886 2.4183 H 1 noname 0.0266 29 H2 4.9307 3.3137 0.6973 H 1 noname 0.0266 30 H3 5.5792 1.3950 2.9809 H 1 noname 0.0266 31 H4 5.9407 1.1200 1.2599 H 1 noname 0.0266 32 H5 3.1448 1.5591 2.4434 H 1 noname 0.0266 33 H6 3.5062 1.2841 0.7224 H 1 noname 0.0266 34 H7 7.0037 3.4245 2.9558 H 1 noname 0.0266 35 H8 7.3651 3.1495 1.2348 H 1 noname 0.0266 36 H9 2.1348 3.7527 1.8808 H 1 noname 0.0266 37 H10 2.4962 3.4778 0.1598 H 1 noname 0.0266 38 H11 8.0137 1.2309 3.5184 H 1 noname 0.0266 39 H12 8.3751 0.9559 1.7974 H 1 noname 0.0266 40 H13 0.7103 1.7232 1.9059 H 1 noname 0.0266 41 H14 1.0717 1.4483 0.1849 H 1 noname 0.0266 42 H15 9.4381 3.2604 3.4933 H 1 noname 0.0266 43 H16 9.7996 2.9854 1.7723 H 1 noname 0.0266 44 H17 -0.2997 3.9169 1.3434 H 1 noname 0.0267 45 H18 0.0617 3.6419 -0.3777 H 1 noname 0.0267 46 H19 10.4481 1.0667 4.0559 H 1 noname 0.0266 47 H20 10.8096 0.7918 2.3349 H 1 noname 0.0266 48 H21 -1.7242 1.8874 1.3684 H 1 noname 0.0271 49 H22 -1.3627 1.6124 -0.3526 H 1 noname 0.0271 50 H23 11.8726 3.0963 4.0308 H 1 noname 0.0266 51 H24 12.2340 2.8213 2.3098 H 1 noname 0.0266 52 H25 -2.7342 4.0810 0.8059 H 1 noname 0.0361 53 H26 -2.3727 3.8060 -0.9152 H 1 noname 0.0361 54 H27 12.8826 0.9026 4.5934 H 1 noname 0.0264 55 H28 13.2440 0.6276 2.8724 H 1 noname 0.0264 56 H29 -5.3965 1.0475 -1.2489 H 1 noname 0.0578 57 H30 15.2332 1.4954 4.0719 H 1 noname 0.0230 58 H31 14.3070 2.9321 4.5683 H 1 noname 0.0230 59 H32 14.6685 2.6572 2.8473 H 1 noname 0.0230 60 H33 -3.2430 0.8511 0.7290 H 1 noname 0.1318 61 H34 -4.7268 -1.2301 -1.9649 H 1 noname 0.0293 62 H35 -3.4049 -1.2160 -0.7730 H 1 noname 0.0293 63 H36 -3.7340 0.7445 -3.0892 H 1 noname 0.0373 64 H37 -2.4121 0.7586 -1.8972 H 1 noname 0.0373 65 H38 -6.6337 0.0826 2.0972 H 1 noname 0.2213 66 H39 -0.7512 -0.9894 -4.4139 H 1 noname 0.2213 @BOND 1 1 21 2 2 2 26 1 3 2 65 1 4 3 26 2 5 4 27 1 6 4 66 1 7 5 27 2 8 6 21 1 9 22 6 1 10 6 60 1 11 7 8 1 12 7 9 1 13 7 28 1 14 7 29 1 15 8 10 1 16 8 30 1 17 8 31 1 18 9 11 1 19 9 32 1 20 9 33 1 21 10 12 1 22 10 34 1 23 10 35 1 24 11 13 1 25 11 36 1 26 11 37 1 27 12 14 1 28 12 38 1 29 12 39 1 30 13 15 1 31 13 40 1 32 13 41 1 33 14 16 1 34 14 42 1 35 14 43 1 36 15 17 1 37 15 44 1 38 15 45 1 39 16 18 1 40 16 46 1 41 16 47 1 42 17 19 1 43 17 48 1 44 17 49 1 45 18 20 1 46 18 50 1 47 18 51 1 48 19 21 1 49 19 52 1 50 19 53 1 51 20 23 1 52 20 54 1 53 20 55 1 54 22 24 1 55 22 26 1 56 22 56 1 57 23 57 1 58 23 58 1 59 23 59 1 60 24 25 1 61 24 61 1 62 24 62 1 63 25 27 1 64 25 63 1 65 25 64 1 @SUBSTRUCTURE 1 noname 1