@MOLECULE 86346053 80 83 1 SMALL USER_CHARGES @ATOM 1 S1 6.3251 -2.2928 6.3471 S.3 1 noname -0.1452 2 O1 2.7195 -3.0627 4.9367 O.3 1 noname -0.2014 3 O2 -2.3765 0.0048 4.3723 O.3 1 noname -0.3918 4 O3 0.0104 -6.4071 4.0761 O.2 1 noname -0.2979 5 O4 4.4648 -1.5079 4.5618 O.2 1 noname -0.2503 6 O5 7.1233 -5.5133 7.4948 O.3 1 noname -0.3918 7 N1 11.6038 -3.8376 7.5208 N.3 1 noname -0.3276 8 C1 -1.4830 -3.4367 2.6507 C.3 1 noname -0.0139 9 C2 -0.2770 -3.9618 3.5354 C.3 1 noname 0.0317 10 C3 1.2146 -3.6647 2.9560 C.3 1 noname 0.0073 11 C4 -1.8329 -1.8517 2.7414 C.3 1 noname -0.0108 12 C5 1.2372 -3.3454 1.3597 C.3 1 noname -0.0356 13 C6 -1.3315 -3.8710 1.1438 C.3 1 noname -0.0462 14 C7 -2.6451 -4.3911 3.0776 C.3 1 noname -0.0396 15 C8 1.9423 -2.5092 3.8225 C.3 1 noname 0.0745 16 C9 0.0982 -4.0129 0.5594 C.3 1 noname -0.0495 17 C10 -0.7220 -5.4008 3.9609 C.2 1 noname 0.1356 18 C11 -1.4270 -1.0407 4.0568 C.3 1 noname 0.0661 19 C12 -2.2239 -5.3330 4.2071 C.3 1 noname 0.0069 20 C13 0.0493 -0.4335 4.1365 C.3 1 noname 0.0139 21 C14 1.1449 -1.4211 4.6041 C.3 1 noname -0.0141 22 C15 2.1146 -4.9701 3.0640 C.3 1 noname -0.0562 23 C16 -3.2830 -1.4954 2.2691 C.3 1 noname -0.0595 24 C17 1.2812 -1.8936 0.8211 C.3 1 noname -0.0619 25 C18 0.2454 0.5598 5.2948 C.3 1 noname -0.0536 26 C19 0.4937 0.4789 2.9703 C.2 1 noname -0.0898 27 C20 4.0388 -2.5338 5.1351 C.2 1 noname 0.1462 28 C21 -0.4068 1.2041 2.3130 C.2 1 noname -0.0957 29 C22 4.8662 -3.3542 6.1182 C.3 1 noname 0.0801 30 C23 7.4806 -3.1024 7.4909 C.3 1 noname 0.0314 31 C24 7.9188 -4.4888 6.9168 C.3 1 noname 0.0674 32 C25 8.6260 -2.0733 7.7420 C.3 1 noname -0.0373 33 C26 9.4179 -4.8638 7.0458 C.3 1 noname -0.0106 34 C27 9.8801 -2.2194 6.8423 C.3 1 noname -0.0367 35 C28 10.3776 -3.6837 6.7397 C.3 1 noname 0.0065 36 H1 -0.3438 -3.4928 4.5097 H 1 noname 0.0395 37 H2 -1.2801 -1.3789 1.9414 H 1 noname 0.0332 38 H3 2.1513 -3.7125 0.8676 H 1 noname 0.0306 39 H4 -1.9174 -3.2030 0.5125 H 1 noname 0.0272 40 H5 -1.7725 -4.8624 1.0396 H 1 noname 0.0272 41 H6 -3.5021 -3.7991 3.3987 H 1 noname 0.0277 42 H7 -2.8773 -5.0146 2.2142 H 1 noname 0.0277 43 H8 2.5734 -1.9241 3.1493 H 1 noname 0.0616 44 H9 0.1099 -3.6437 -0.4661 H 1 noname 0.0270 45 H10 0.3152 -5.0807 0.5868 H 1 noname 0.0270 46 H11 -1.5553 -1.7131 4.9027 H 1 noname 0.0612 47 H12 -2.4134 -4.8551 5.1682 H 1 noname 0.0346 48 H13 -2.7152 -6.3058 4.2250 H 1 noname 0.0346 49 H14 0.8965 -1.7958 5.5970 H 1 noname 0.0303 50 H15 1.9656 -0.7375 4.8212 H 1 noname 0.0303 51 H16 3.1099 -4.7585 2.6732 H 1 noname 0.0237 52 H17 1.6601 -5.7737 2.4846 H 1 noname 0.0237 53 H18 2.1912 -5.2733 4.1081 H 1 noname 0.0237 54 H19 -3.4407 -0.4206 2.3592 H 1 noname 0.0234 55 H20 -4.0073 -2.0222 2.8905 H 1 noname 0.0234 56 H21 -3.4104 -1.7954 1.2290 H 1 noname 0.0234 57 H22 1.2903 -1.9106 -0.2687 H 1 noname 0.0233 58 H23 0.4025 -1.3503 1.1687 H 1 noname 0.0233 59 H24 2.1818 -1.3985 1.1843 H 1 noname 0.0233 60 H25 1.2705 0.9303 5.2860 H 1 noname 0.0240 61 H26 -0.4441 1.3957 5.1772 H 1 noname 0.0240 62 H27 0.0489 0.0570 6.2417 H 1 noname 0.0240 63 H28 1.4486 0.5234 2.7128 H 1 noname 0.0576 64 H29 -3.2607 -0.3908 4.5206 H 1 noname 0.2104 65 H30 -0.1222 1.7885 1.5662 H 1 noname 0.0534 66 H31 -1.3617 1.1597 2.5705 H 1 noname 0.0534 67 H32 4.3282 -3.4408 7.0622 H 1 noname 0.0487 68 H33 5.0717 -4.3692 5.7780 H 1 noname 0.0487 69 H34 6.9663 -3.2375 8.4460 H 1 noname 0.0443 70 H35 7.7356 -4.4214 5.8445 H 1 noname 0.0612 71 H36 8.2311 -1.0612 7.6533 H 1 noname 0.0279 72 H37 8.9728 -2.2670 8.7571 H 1 noname 0.0279 73 H38 9.6133 -5.2399 8.0500 H 1 noname 0.0309 74 H39 9.6463 -5.7054 6.3918 H 1 noname 0.0309 75 H40 9.6577 -1.8406 5.8447 H 1 noname 0.0283 76 H41 10.6807 -1.5769 7.2089 H 1 noname 0.0283 77 H42 10.6752 -3.7853 5.6961 H 1 noname 0.0463 78 H43 7.3980 -6.3824 7.1349 H 1 noname 0.2104 79 H44 11.3751 -3.8412 8.5169 H 1 noname 0.1186 80 H45 12.0576 -4.7190 7.2723 H 1 noname 0.1186 @BOND 1 1 29 1 2 30 1 1 3 15 2 1 4 2 27 1 5 18 3 1 6 3 64 1 7 4 17 2 8 5 27 2 9 31 6 1 10 6 78 1 11 35 7 1 12 7 79 1 13 7 80 1 14 8 9 1 15 8 11 1 16 8 13 1 17 8 14 1 18 9 10 1 19 9 17 1 20 9 36 1 21 10 12 1 22 10 15 1 23 10 22 1 24 11 18 1 25 11 23 1 26 11 37 1 27 12 16 1 28 12 24 1 29 12 38 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 19 1 34 14 41 1 35 14 42 1 36 15 21 1 37 15 43 1 38 16 44 1 39 16 45 1 40 17 19 1 41 18 20 1 42 18 46 1 43 19 47 1 44 19 48 1 45 20 21 1 46 20 25 1 47 20 26 1 48 21 49 1 49 21 50 1 50 22 51 1 51 22 52 1 52 22 53 1 53 23 54 1 54 23 55 1 55 23 56 1 56 24 57 1 57 24 58 1 58 24 59 1 59 25 60 1 60 25 61 1 61 25 62 1 62 26 28 2 63 26 63 1 64 27 29 1 65 28 65 1 66 28 66 1 67 29 67 1 68 29 68 1 69 30 31 1 70 30 32 1 71 30 69 1 72 31 33 1 73 31 70 1 74 32 34 1 75 32 71 1 76 32 72 1 77 33 35 1 78 33 73 1 79 33 74 1 80 34 35 1 81 34 75 1 82 34 76 1 83 35 77 1 @SUBSTRUCTURE 1 noname 1