@MOLECULE 76972186 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 0.8684 -2.5117 -0.2225 O.3 1 noname -0.3186 2 O2 0.1890 -2.2575 -2.4813 O.3 1 noname -0.3196 3 O3 -0.4517 -4.1266 -1.5475 O.3 1 noname -0.3131 4 O4 1.0639 1.2054 2.5388 O.3 1 noname -0.3805 5 O5 3.6654 0.2018 1.0979 O.2 1 noname -0.2889 6 O6 -1.8444 1.8002 0.7222 O.3 1 noname -0.2027 7 O7 -2.9359 3.6808 0.2367 O.2 1 noname -0.2523 8 O8 -7.9623 6.4145 2.7628 O.3 1 noname -0.2861 9 C1 -0.2540 -1.7898 0.3835 C.3 1 noname 0.0951 10 C2 -0.9637 -0.9813 -0.7841 C.3 1 noname 0.0372 11 C3 -1.1309 -1.9735 -1.9783 C.3 1 noname 0.1055 12 C4 -1.6762 -3.3914 -1.5836 C.3 1 noname 0.1219 13 C5 -1.2610 -2.9088 0.9455 C.3 1 noname -0.0102 14 C6 0.3389 -0.9192 1.5886 C.3 1 noname 0.0445 15 C7 -2.1955 -3.5249 -0.1169 C.3 1 noname -0.0117 16 C8 0.6329 -3.1829 -1.5030 C.3 1 noname 0.2889 17 C9 1.2779 0.3350 1.4197 C.3 1 noname 0.1398 18 C10 -0.2205 0.1669 -1.2879 C.2 1 noname -0.0636 19 C11 -2.3232 -2.5306 2.0029 C.3 1 noname -0.0596 20 C12 1.2394 1.2977 0.2170 C.3 1 noname 0.0076 21 C13 -2.6022 -3.9734 -2.5906 C.2 1 noname -0.0639 22 C14 1.2122 -1.7385 2.4099 C.2 1 noname -0.0337 23 C15 0.0445 1.1755 -0.4953 C.2 1 noname -0.0547 24 C16 1.9341 -3.8862 -1.9313 C.3 1 noname 0.0540 25 C17 2.6016 -0.2528 1.5952 C.2 1 noname 0.1106 26 C18 2.4957 -1.3637 2.3721 C.2 1 noname 0.0343 27 C19 -2.2503 -4.1499 -3.9763 C.3 1 noname -0.0413 28 C20 -0.9290 2.1387 -0.3324 C.3 1 noname 0.0776 29 C21 -3.8504 -4.4045 -2.3531 C.2 1 noname -0.0793 30 C22 2.3599 -4.8970 -0.9326 C.2 1 noname -0.0516 31 C23 3.5951 -1.9952 3.0648 C.3 1 noname -0.0365 32 C24 3.5864 -4.7442 -0.2392 C.2 1 noname -0.0548 33 C25 1.5341 -6.0125 -0.6304 C.2 1 noname -0.0548 34 C26 3.9578 -5.6881 0.7410 C.2 1 noname -0.0601 35 C27 1.8913 -6.9268 0.3669 C.2 1 noname -0.0601 36 C28 -2.8696 2.6742 0.9713 C.2 1 noname 0.1434 37 C29 3.1107 -6.7733 1.0456 C.2 1 noname -0.0612 38 C30 -3.8901 2.5289 2.0300 C.3 1 noname 0.0588 39 C31 -4.9787 3.5458 2.2436 C.2 1 noname -0.0627 40 C32 -5.9380 3.3302 3.3040 C.2 1 noname -0.0454 41 C33 -5.1143 4.7261 1.4437 C.2 1 noname -0.0454 42 C34 -6.9723 4.2827 3.5168 C.2 1 noname -0.0306 43 C35 -6.1318 5.6478 1.6651 C.2 1 noname -0.0306 44 C36 -7.0489 5.4293 2.6880 C.2 1 noname -0.0017 45 H1 -1.9626 -0.6754 -0.4521 H 1 noname 0.0404 46 H2 -1.7088 -1.5064 -2.7810 H 1 noname 0.0646 47 H3 -0.6805 -3.7367 1.3698 H 1 noname 0.0331 48 H4 -0.4920 -0.5562 2.1916 H 1 noname 0.0411 49 H5 -3.1836 -3.0714 -0.0386 H 1 noname 0.0304 50 H6 -2.3668 -4.5762 0.1144 H 1 noname 0.0304 51 H7 0.1446 0.2156 -2.2182 H 1 noname 0.0581 52 H8 -2.9091 -3.4128 2.2609 H 1 noname 0.0234 53 H9 -2.9820 -1.7627 1.5975 H 1 noname 0.0234 54 H10 -1.8275 -2.1497 2.8958 H 1 noname 0.0234 55 H11 1.3493 2.3234 0.5690 H 1 noname 0.0348 56 H12 2.0427 0.9682 -0.4420 H 1 noname 0.0348 57 H13 0.8832 -2.5070 2.9351 H 1 noname 0.0585 58 H14 2.7233 -3.1449 -2.0573 H 1 noname 0.0399 59 H15 1.6955 -4.3822 -2.8722 H 1 noname 0.0399 60 H16 0.1253 1.4866 2.5591 H 1 noname 0.2115 61 H17 -2.0093 -3.1821 -4.4161 H 1 noname 0.0277 62 H18 -3.0906 -4.5928 -4.5110 H 1 noname 0.0277 63 H19 -1.3848 -4.8083 -4.0504 H 1 noname 0.0277 64 H20 -1.4790 2.2609 -1.2656 H 1 noname 0.0621 65 H21 -0.4798 3.0838 -0.0274 H 1 noname 0.0621 66 H22 -4.2281 -4.3483 -1.4397 H 1 noname 0.0538 67 H23 -4.3937 -4.7787 -3.0913 H 1 noname 0.0538 68 H24 3.4124 -1.9660 4.1390 H 1 noname 0.0281 69 H25 3.6824 -3.0317 2.7391 H 1 noname 0.0281 70 H26 4.5198 -1.4642 2.8389 H 1 noname 0.0281 71 H27 4.2205 -3.9545 -0.4256 H 1 noname 0.0625 72 H28 0.6476 -6.1926 -1.1082 H 1 noname 0.0625 73 H29 4.8488 -5.5894 1.2356 H 1 noname 0.0622 74 H30 1.2566 -7.7035 0.5845 H 1 noname 0.0622 75 H31 3.3790 -7.4639 1.7522 H 1 noname 0.0622 76 H32 -4.3290 1.5325 1.9772 H 1 noname 0.0422 77 H33 -3.3691 2.3955 2.9780 H 1 noname 0.0422 78 H34 -5.9279 2.5103 3.9382 H 1 noname 0.0626 79 H35 -4.5513 5.0412 0.6738 H 1 noname 0.0626 80 H36 -7.6548 4.1414 4.2616 H 1 noname 0.0650 81 H37 -6.2053 6.4801 1.0801 H 1 noname 0.0650 82 H38 -8.5882 6.2250 3.4926 H 1 noname 0.2181 @BOND 1 9 1 1 2 1 16 1 3 2 11 1 4 2 16 1 5 3 12 1 6 3 16 1 7 17 4 1 8 4 60 1 9 5 25 2 10 6 28 1 11 6 36 1 12 7 36 2 13 8 44 1 14 8 82 1 15 9 10 1 16 9 13 1 17 9 14 1 18 10 11 1 19 10 18 1 20 10 45 1 21 11 12 1 22 11 46 1 23 12 15 1 24 12 21 1 25 13 15 1 26 13 19 1 27 13 47 1 28 14 17 1 29 14 22 1 30 14 48 1 31 15 49 1 32 15 50 1 33 16 24 1 34 17 20 1 35 17 25 1 36 18 23 2 37 18 51 1 38 19 52 1 39 19 53 1 40 19 54 1 41 20 23 1 42 20 55 1 43 20 56 1 44 21 27 1 45 21 29 2 46 22 26 2 47 22 57 1 48 23 28 1 49 24 30 1 50 24 58 1 51 24 59 1 52 25 26 1 53 26 31 1 54 27 61 1 55 27 62 1 56 27 63 1 57 28 64 1 58 28 65 1 59 29 66 1 60 29 67 1 61 30 32 2 62 30 33 1 63 31 68 1 64 31 69 1 65 31 70 1 66 32 34 1 67 32 71 1 68 33 35 2 69 33 72 1 70 34 37 2 71 34 73 1 72 35 37 1 73 35 74 1 74 36 38 1 75 37 75 1 76 38 39 1 77 38 76 1 78 38 77 1 79 39 40 2 80 39 41 1 81 40 42 1 82 40 78 1 83 41 43 2 84 41 79 1 85 42 44 2 86 42 80 1 87 43 44 1 88 43 81 1 @SUBSTRUCTURE 1 noname 1