@MOLECULE 91810536 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.4779 -4.4427 2.8883 O.3 1 noname -0.3327 2 O2 -0.9138 -4.9730 1.0589 O.3 1 noname -0.3436 3 O3 0.7042 0.6582 4.0637 O.3 1 noname -0.3926 4 O4 -0.8541 2.1197 -0.5907 O.3 1 noname -0.3886 5 O5 -0.4722 -4.4311 5.4969 O.2 1 noname -0.2770 6 O6 -3.4164 -5.3734 3.7276 O.3 1 noname -0.3883 7 O7 4.4713 1.5577 -2.0854 O.2 1 noname -0.3031 8 C1 -0.5413 -2.2131 3.2496 C.3 1 noname 0.0122 9 C2 -0.5926 -1.9034 1.7152 C.3 1 noname -0.0267 10 C3 -0.3373 -0.4242 1.2859 C.3 1 noname -0.0286 11 C4 -0.7943 -3.8001 3.1966 C.3 1 noname 0.1636 12 C5 1.1589 -0.1387 1.7121 C.3 1 noname 0.0007 13 C6 -1.6187 -4.0241 1.8692 C.3 1 noname 0.0982 14 C7 -1.8112 -2.6570 1.1821 C.3 1 noname -0.0195 15 C8 0.8371 -1.7400 3.7973 C.3 1 noname -0.0177 16 C9 1.3336 -0.3511 3.2785 C.3 1 noname 0.0590 17 C10 1.8406 1.1265 1.0216 C.3 1 noname 0.0153 18 C11 -0.5707 -0.2594 -0.2413 C.3 1 noname -0.0195 19 C12 -1.6086 -1.4559 4.1127 C.3 1 noname -0.0560 20 C13 0.0048 1.0163 -0.8396 C.3 1 noname 0.0767 21 C14 1.4085 1.2059 -0.4261 C.2 1 noname -0.0105 22 C15 -1.2269 -4.4687 4.4977 C.2 1 noname 0.1763 23 C16 0.2919 -5.3091 1.7729 C.3 1 noname 0.1645 24 C17 1.5014 2.4651 1.7366 C.3 1 noname -0.0518 25 C18 3.3184 0.9932 1.1514 C.2 1 noname -0.0394 26 C19 -2.4733 -5.2441 4.7563 C.3 1 noname 0.1049 27 C20 2.3259 1.3312 -1.4157 C.2 1 noname 0.0307 28 C21 1.4918 -5.1924 0.8308 C.3 1 noname -0.0107 29 C22 0.1156 -6.7263 2.3218 C.3 1 noname -0.0107 30 C23 4.1625 1.0829 0.1114 C.2 1 noname 0.0166 31 C24 3.6755 1.3402 -1.1501 C.2 1 noname 0.0661 32 H1 0.2015 -2.4555 1.1949 H 1 noname 0.0313 33 H2 -1.0336 0.2525 1.7838 H 1 noname 0.0311 34 H3 1.7441 -0.9677 1.2870 H 1 noname 0.0344 35 H4 -2.6562 -4.3399 1.9602 H 1 noname 0.0640 36 H5 -2.7210 -2.1874 1.5560 H 1 noname 0.0297 37 H6 -1.8581 -2.7106 0.0944 H 1 noname 0.0297 38 H7 0.8121 -1.7331 4.8870 H 1 noname 0.0300 39 H8 1.5625 -2.4657 3.4294 H 1 noname 0.0300 40 H9 2.3909 -0.3178 3.5348 H 1 noname 0.0603 41 H10 -1.6387 -0.3104 -0.4533 H 1 noname 0.0299 42 H11 -0.0345 -1.0809 -0.7163 H 1 noname 0.0299 43 H12 -1.4935 -1.7353 5.1600 H 1 noname 0.0237 44 H13 -2.6085 -1.7254 3.7726 H 1 noname 0.0237 45 H14 -1.4659 -0.3806 4.0058 H 1 noname 0.0237 46 H15 -0.0938 0.8313 -1.9097 H 1 noname 0.0648 47 H16 1.9946 3.2883 1.2196 H 1 noname 0.0242 48 H17 0.4228 2.6214 1.7225 H 1 noname 0.0242 49 H18 1.8491 2.4240 2.7688 H 1 noname 0.0242 50 H19 3.7335 0.8065 2.0299 H 1 noname 0.0586 51 H20 0.8485 0.4697 5.0146 H 1 noname 0.2104 52 H21 -2.9621 -4.8584 5.6510 H 1 noname 0.0647 53 H22 -2.1541 -6.2374 5.0719 H 1 noname 0.0647 54 H23 2.0487 1.3749 -2.3711 H 1 noname 0.0664 55 H24 -0.0298 -7.4209 1.4945 H 1 noname 0.0285 56 H25 -0.7539 -6.7561 2.9784 H 1 noname 0.0285 57 H26 1.0051 -7.0116 2.8835 H 1 noname 0.0285 58 H27 1.3495 -5.8553 -0.0227 H 1 noname 0.0285 59 H28 1.5805 -4.1638 0.4811 H 1 noname 0.0285 60 H29 2.4002 -5.4749 1.3628 H 1 noname 0.0285 61 H30 -0.4669 2.9300 -0.9830 H 1 noname 0.2108 62 H31 5.1411 0.9655 0.2556 H 1 noname 0.0660 63 H32 -4.1755 -5.9056 4.0454 H 1 noname 0.2106 @BOND 1 1 11 1 2 1 23 1 3 2 13 1 4 2 23 1 5 16 3 1 6 3 51 1 7 20 4 1 8 4 61 1 9 5 22 2 10 6 26 1 11 6 63 1 12 7 31 2 13 8 9 1 14 8 11 1 15 8 15 1 16 8 19 1 17 9 10 1 18 9 14 1 19 9 32 1 20 10 12 1 21 10 18 1 22 10 33 1 23 11 13 1 24 11 22 1 25 12 16 1 26 12 17 1 27 12 34 1 28 13 14 1 29 13 35 1 30 14 36 1 31 14 37 1 32 15 16 1 33 15 38 1 34 15 39 1 35 16 40 1 36 17 21 1 37 17 24 1 38 17 25 1 39 18 20 1 40 18 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 21 1 46 20 46 1 47 21 27 2 48 22 26 1 49 23 28 1 50 23 29 1 51 24 47 1 52 24 48 1 53 24 49 1 54 25 30 2 55 25 50 1 56 26 52 1 57 26 53 1 58 27 31 1 59 27 54 1 60 28 58 1 61 28 59 1 62 28 60 1 63 29 55 1 64 29 56 1 65 29 57 1 66 30 31 1 67 30 62 1 @SUBSTRUCTURE 1 noname 1