@MOLECULE 73425415 67 69 1 SMALL USER_CHARGES @ATOM 1 O1 0.6191 -0.2559 -0.4973 O.3 1 noname -0.2033 2 O2 2.5086 -2.2837 -0.0031 O.3 1 noname -0.2016 3 O3 4.5650 -1.7320 1.8389 O.3 1 noname -0.2018 4 O4 3.0180 -2.2283 4.1382 O.3 1 noname -0.2060 5 O5 -0.6600 -1.1316 -2.1313 O.2 1 noname -0.2549 6 O6 3.4136 -3.8659 -1.3260 O.2 1 noname -0.2548 7 O7 -0.0620 6.4990 3.2442 O.2 1 noname -0.2736 8 O8 6.7761 -1.4278 1.5375 O.2 1 noname -0.2548 9 O9 4.0407 4.7344 2.5414 O.2 1 noname -0.2488 10 O10 2.9664 -3.1260 6.2031 O.2 1 noname -0.2552 11 N1 0.3197 1.9656 1.8261 N.3 1 noname 0.0822 12 N2 -1.3136 4.1022 2.5419 N.2 1 noname -0.1977 13 N3 2.2292 3.4435 2.2056 N.2 1 noname -0.1402 14 N4 1.9877 5.6440 2.8979 N.3 1 noname 0.1104 15 C1 1.2250 -0.4004 0.7787 C.3 1 noname 0.1008 16 C2 2.6187 -1.0103 0.6155 C.3 1 noname 0.1233 17 C3 1.3446 0.9830 1.4508 C.3 1 noname 0.0048 18 C4 3.2715 -1.1660 1.9904 C.3 1 noname 0.1205 19 C5 -1.0565 1.7821 1.9359 C.2 1 noname -0.0117 20 C6 2.4121 -2.0838 2.8621 C.3 1 noname 0.0860 21 C7 0.8720 3.1939 2.1690 C.2 1 noname 0.0747 22 C8 -1.8872 2.8936 2.2792 C.2 1 noname -0.0058 23 C9 -1.7162 0.5257 1.8099 C.2 1 noname -0.0471 24 C10 0.0381 4.2884 2.5352 C.2 1 noname 0.1010 25 C11 -3.0921 0.2762 2.0387 C.2 1 noname -0.0560 26 C12 -3.2883 2.7170 2.4262 C.2 1 noname -0.0232 27 C13 -3.8827 1.4229 2.3444 C.2 1 noname -0.0551 28 C14 -0.1266 -1.2588 -1.0080 C.2 1 noname 0.1401 29 C15 3.5105 -2.7449 -0.7815 C.2 1 noname 0.1407 30 C16 0.6327 5.5132 2.9026 C.2 1 noname 0.1027 31 C17 -3.5615 -1.1476 1.9614 C.3 1 noname -0.0019 32 C18 5.6375 -0.9296 1.6709 C.2 1 noname 0.1406 33 C19 -5.3494 1.3092 2.6288 C.3 1 noname -0.0015 34 C20 2.7924 4.6132 2.5508 C.2 1 noname 0.1128 35 C21 -0.3101 -2.4919 -0.2481 C.3 1 noname 0.0220 36 C22 4.7074 -1.9344 -0.9872 C.3 1 noname 0.0220 37 C23 2.4330 -2.9988 5.0798 C.2 1 noname 0.1390 38 C24 5.4675 0.5203 1.6450 C.3 1 noname 0.0220 39 C25 1.1774 -3.6836 4.7861 C.3 1 noname 0.0220 40 H1 0.6127 -1.0543 1.3997 H 1 noname 0.0642 41 H2 3.2310 -0.3564 -0.0055 H 1 noname 0.0666 42 H3 2.1131 0.9466 2.2230 H 1 noname 0.0344 43 H4 1.9304 1.5498 0.7271 H 1 noname 0.0344 44 H5 3.3560 -0.1885 2.4653 H 1 noname 0.0663 45 H6 1.4192 -1.6493 2.9784 H 1 noname 0.0601 46 H7 2.3275 -3.0613 2.3872 H 1 noname 0.0601 47 H8 -1.1412 -0.2731 1.5774 H 1 noname 0.0632 48 H9 -3.8638 3.5482 2.6362 H 1 noname 0.0648 49 H10 -3.0333 -1.7451 2.7045 H 1 noname 0.0280 50 H11 -4.6329 -1.1881 2.1574 H 1 noname 0.0280 51 H12 -3.3589 -1.5434 0.9662 H 1 noname 0.0280 52 H13 -5.5547 1.6808 3.6327 H 1 noname 0.0280 53 H14 -5.6532 0.2647 2.5589 H 1 noname 0.0280 54 H15 -5.9073 1.8993 1.9017 H 1 noname 0.0280 55 H16 2.3934 6.4854 3.1429 H 1 noname 0.1424 56 H17 -1.3718 -2.6447 -0.0543 H 1 noname 0.0336 57 H18 0.2252 -2.4184 0.6986 H 1 noname 0.0336 58 H19 0.0794 -3.3332 -0.8213 H 1 noname 0.0336 59 H20 4.8240 -1.7219 -2.0499 H 1 noname 0.0336 60 H21 4.6108 -0.9980 -0.4378 H 1 noname 0.0336 61 H22 5.5808 -2.4784 -0.6275 H 1 noname 0.0336 62 H23 6.0473 0.9686 2.4518 H 1 noname 0.0336 63 H24 4.4134 0.7649 1.7757 H 1 noname 0.0336 64 H25 5.8150 0.9098 0.6881 H 1 noname 0.0336 65 H26 0.4089 -3.3475 5.4821 H 1 noname 0.0336 66 H27 0.8689 -3.4550 3.7660 H 1 noname 0.0336 67 H28 1.3172 -4.7595 4.8909 H 1 noname 0.0336 @BOND 1 15 1 1 2 1 28 1 3 16 2 1 4 2 29 1 5 18 3 1 6 3 32 1 7 4 20 1 8 4 37 1 9 5 28 2 10 6 29 2 11 7 30 2 12 8 32 2 13 9 34 2 14 10 37 2 15 11 17 1 16 11 19 1 17 11 21 1 18 12 22 1 19 12 24 2 20 13 21 2 21 13 34 1 22 14 30 1 23 14 34 1 24 14 55 1 25 15 16 1 26 15 17 1 27 15 40 1 28 16 18 1 29 16 41 1 30 17 42 1 31 17 43 1 32 18 20 1 33 18 44 1 34 19 22 2 35 19 23 1 36 20 45 1 37 20 46 1 38 21 24 1 39 22 26 1 40 23 25 2 41 23 47 1 42 24 30 1 43 25 27 1 44 25 31 1 45 26 27 2 46 26 48 1 47 27 33 1 48 28 35 1 49 29 36 1 50 31 49 1 51 31 50 1 52 31 51 1 53 32 38 1 54 33 52 1 55 33 53 1 56 33 54 1 57 35 56 1 58 35 57 1 59 35 58 1 60 36 59 1 61 36 60 1 62 36 61 1 63 37 39 1 64 38 62 1 65 38 63 1 66 38 64 1 67 39 65 1 68 39 66 1 69 39 67 1 @SUBSTRUCTURE 1 noname 1