@MOLECULE 76956346 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.5563 3.5547 2.4266 O.3 1 noname -0.1447 2 O2 0.0682 2.9704 -0.9498 O.3 1 noname -0.1447 3 O3 5.3514 -0.1068 0.6992 O.3 1 noname -0.1454 4 O4 1.9980 -0.6358 -0.1148 O.3 1 noname -0.1454 5 O5 3.3458 4.2419 0.7592 O.2 1 noname -0.2511 6 O6 1.9719 3.9472 -1.4977 O.2 1 noname -0.2511 7 O7 7.3957 -0.3180 1.7069 O.2 1 noname -0.2545 8 O8 0.8784 -1.1183 1.8098 O.2 1 noname -0.2545 9 C1 3.6032 1.6907 -0.7392 C.3 1 noname 0.0235 10 C2 2.1240 1.7000 -0.7825 C.2 1 noname 0.1182 11 C3 4.1686 2.0013 0.6117 C.2 1 noname 0.1182 12 C4 4.1496 2.6883 -1.7625 C.3 1 noname -0.0537 13 C5 4.8850 1.0165 1.3585 C.2 1 noname 0.0514 14 C6 1.3532 0.5481 -0.4525 C.2 1 noname 0.0514 15 C7 -0.0882 0.6173 -0.4723 C.2 1 noname 0.0133 16 C8 5.1884 1.2594 2.7286 C.2 1 noname 0.0133 17 C9 4.0160 3.2867 1.2111 C.2 1 noname 0.1321 18 C10 1.4222 2.8998 -1.0815 C.2 1 noname 0.1321 19 C11 -0.6903 1.9138 -0.6096 C.2 1 noname 0.0320 20 C12 5.1074 2.6000 3.2104 C.2 1 noname 0.0320 21 C13 5.5951 0.2469 3.6482 C.2 1 noname -0.0216 22 C14 -0.9385 -0.5247 -0.2928 C.2 1 noname -0.0216 23 C15 -2.0999 2.1080 -0.4584 C.2 1 noname -0.0104 24 C16 5.5564 2.9571 4.5058 C.2 1 noname -0.0104 25 C17 -2.3509 -0.3542 -0.1691 C.2 1 noname -0.0555 26 C18 6.0436 0.5968 4.9546 C.2 1 noname -0.0555 27 C19 6.0425 1.9532 5.3775 C.2 1 noname -0.0408 28 C20 -2.9036 0.9527 -0.2332 C.2 1 noname -0.0408 29 C21 6.5758 -0.7366 0.8476 C.2 1 noname 0.1024 30 C22 1.6712 -1.5065 0.9095 C.2 1 noname 0.1024 31 C23 2.3030 -2.7832 1.0116 C.2 1 noname -0.0029 32 C24 7.0093 -1.7289 -0.0698 C.2 1 noname -0.0029 33 C25 1.7570 -3.7879 1.8805 C.2 1 noname -0.0048 34 C26 8.2019 -2.4908 0.2081 C.2 1 noname -0.0048 35 C27 6.3503 -1.8458 -1.3458 C.2 1 noname -0.0048 36 C28 3.5116 -3.0525 0.2772 C.2 1 noname -0.0048 37 C29 2.4659 -5.0231 2.0912 C.2 1 noname -0.0425 38 C30 8.7760 -3.3086 -0.8101 C.2 1 noname -0.0425 39 C31 4.2360 -4.2639 0.4820 C.2 1 noname -0.0425 40 C32 6.9102 -2.6683 -2.3695 C.2 1 noname -0.0425 41 C33 8.1274 -3.3679 -2.0869 C.2 1 noname -0.0343 42 C34 3.7120 -5.2233 1.4101 C.2 1 noname -0.0343 43 H1 3.9038 0.6609 -0.9322 H 1 noname 0.0405 44 H2 5.2391 2.6815 -1.7306 H 1 noname 0.0240 45 H3 3.7855 3.6880 -1.5256 H 1 noname 0.0240 46 H4 3.8135 2.4062 -2.7603 H 1 noname 0.0240 47 H5 5.5774 -0.7400 3.3615 H 1 noname 0.0630 48 H6 -0.5334 -1.4600 -0.2535 H 1 noname 0.0630 49 H7 5.5297 3.9308 4.8082 H 1 noname 0.0650 50 H8 -2.5141 3.0387 -0.5098 H 1 noname 0.0650 51 H9 6.3679 -0.1316 5.5907 H 1 noname 0.0622 52 H10 -2.9574 -1.1634 -0.0359 H 1 noname 0.0622 53 H11 6.3897 2.2022 6.3037 H 1 noname 0.0623 54 H12 -3.9100 1.0684 -0.1140 H 1 noname 0.0623 55 H13 8.6340 -2.4450 1.1308 H 1 noname 0.0631 56 H14 0.8656 -3.6261 2.3490 H 1 noname 0.0631 57 H15 5.4816 -1.3397 -1.5180 H 1 noname 0.0631 58 H16 3.8540 -2.3686 -0.3978 H 1 noname 0.0631 59 H17 9.6290 -3.8393 -0.6335 H 1 noname 0.0622 60 H18 2.0900 -5.7404 2.7114 H 1 noname 0.0622 61 H19 6.4553 -2.7553 -3.2783 H 1 noname 0.0622 62 H20 5.1059 -4.4435 -0.0195 H 1 noname 0.0622 63 H21 8.5500 -3.9316 -2.8244 H 1 noname 0.0622 64 H22 4.2426 -6.0753 1.5916 H 1 noname 0.0622 @BOND 1 1 17 1 2 1 20 1 3 2 18 1 4 2 19 1 5 3 13 1 6 3 29 1 7 4 14 1 8 4 30 1 9 5 17 2 10 6 18 2 11 7 29 2 12 8 30 2 13 9 10 1 14 9 11 1 15 9 12 1 16 9 43 1 17 10 14 2 18 10 18 1 19 11 13 2 20 11 17 1 21 12 44 1 22 12 45 1 23 12 46 1 24 13 16 1 25 14 15 1 26 15 19 1 27 15 22 2 28 16 20 1 29 16 21 2 30 19 23 2 31 20 24 2 32 21 26 1 33 21 47 1 34 22 25 1 35 22 48 1 36 23 28 1 37 23 50 1 38 24 27 1 39 24 49 1 40 25 28 2 41 25 52 1 42 26 27 2 43 26 51 1 44 27 53 1 45 28 54 1 46 29 32 1 47 30 31 1 48 31 33 2 49 31 36 1 50 32 34 2 51 32 35 1 52 33 37 1 53 33 56 1 54 34 38 1 55 34 55 1 56 35 40 2 57 35 57 1 58 36 39 2 59 36 58 1 60 37 42 2 61 37 60 1 62 38 41 2 63 38 59 1 64 39 42 1 65 39 62 1 66 40 41 1 67 40 61 1 68 41 63 1 69 42 64 1 @SUBSTRUCTURE 1 noname 1