@MOLECULE 76959899 75 74 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0882 3.5440 0.2337 O.3 1 noname 0.0000 2 O2 -11.8997 5.0477 0.3028 O.3 1 noname 0.0000 3 O3 -4.9538 3.1338 2.1357 O.2 1 noname 0.0000 4 N1 -10.6973 4.9584 -0.3088 N.3 1 noname 0.0000 5 C1 3.5981 -1.8295 1.7434 C.3 1 noname 0.0000 6 C2 4.6980 -2.5597 0.9701 C.3 1 noname 0.0000 7 C3 2.5277 -1.3387 0.7664 C.3 1 noname 0.0000 8 C4 5.7683 -3.0506 1.9470 C.3 1 noname 0.0000 9 C5 1.4278 -0.6085 1.5397 C.3 1 noname 0.0000 10 C6 6.8682 -3.7808 1.1738 C.3 1 noname 0.0000 11 C7 0.3575 -0.1176 0.5628 C.3 1 noname 0.0000 12 C8 7.9385 -4.2717 2.1507 C.3 1 noname 0.0000 13 C9 -0.7424 0.6126 1.3360 C.3 1 noname 0.0000 14 C10 9.0384 -5.0019 1.3775 C.3 1 noname 0.0000 15 C11 -1.8127 1.1034 0.3591 C.3 1 noname 0.0000 16 C12 10.1088 -5.4927 2.3544 C.3 1 noname 0.0000 17 C13 -2.9127 1.8336 1.1323 C.3 1 noname 0.0000 18 C14 11.2087 -6.2229 1.5812 C.3 1 noname 0.0000 19 C15 -3.9830 2.3245 0.1554 C.3 1 noname 0.0000 20 C16 12.2790 -6.7138 2.5581 C.3 1 noname 0.0000 21 C17 -9.7271 4.3625 0.6083 C.3 1 noname 0.0000 22 C18 -8.3664 4.2614 -0.0838 C.3 1 noname 0.0000 23 C19 -7.3511 3.6378 0.8760 C.3 1 noname 0.0000 24 C20 -5.0326 3.0213 0.8933 C.2 1 noname 0.0000 25 C21 13.3789 -7.4440 1.7848 C.3 1 noname 0.0000 26 C22 -10.8181 4.1216 -1.5015 C.3 1 noname 0.0000 27 C23 -10.2463 6.2945 -0.6945 C.3 1 noname 0.0000 28 H1 3.1468 -2.5113 2.4642 H 1 noname 0.0000 29 H2 4.0282 -0.9773 2.2694 H 1 noname 0.0000 30 H3 4.2678 -3.4120 0.4441 H 1 noname 0.0000 31 H4 5.1492 -1.8779 0.2493 H 1 noname 0.0000 32 H5 2.0976 -2.1910 0.2404 H 1 noname 0.0000 33 H6 2.9790 -0.6569 0.0456 H 1 noname 0.0000 34 H7 5.3170 -3.7324 2.6679 H 1 noname 0.0000 35 H8 6.1984 -2.1983 2.4730 H 1 noname 0.0000 36 H9 0.9766 -1.2903 2.2605 H 1 noname 0.0000 37 H10 1.8580 0.2438 2.0657 H 1 noname 0.0000 38 H11 6.4380 -4.6331 0.6478 H 1 noname 0.0000 39 H12 7.3195 -3.0990 0.4529 H 1 noname 0.0000 40 H13 -0.0727 -0.9699 0.0368 H 1 noname 0.0000 41 H14 0.8088 0.5642 -0.1581 H 1 noname 0.0000 42 H15 7.4873 -4.9535 2.8716 H 1 noname 0.0000 43 H16 8.3687 -3.4194 2.6767 H 1 noname 0.0000 44 H17 -1.1937 -0.0692 2.0568 H 1 noname 0.0000 45 H18 -0.3123 1.4649 1.8620 H 1 noname 0.0000 46 H19 8.6083 -5.8541 0.8515 H 1 noname 0.0000 47 H20 9.4897 -4.3201 0.6566 H 1 noname 0.0000 48 H21 -2.2429 0.2512 -0.1669 H 1 noname 0.0000 49 H22 -1.3615 1.7852 -0.3618 H 1 noname 0.0000 50 H23 9.6575 -6.1745 3.0752 H 1 noname 0.0000 51 H24 10.5389 -4.6404 2.8804 H 1 noname 0.0000 52 H25 -3.3639 1.1518 1.8532 H 1 noname 0.0000 53 H26 -2.4825 2.6859 1.6583 H 1 noname 0.0000 54 H27 10.7785 -7.0752 1.0552 H 1 noname 0.0000 55 H28 11.6599 -5.5411 0.8603 H 1 noname 0.0000 56 H29 -4.4131 1.4722 -0.3706 H 1 noname 0.0000 57 H30 -3.5317 3.0063 -0.5654 H 1 noname 0.0000 58 H31 11.8277 -7.3956 3.2789 H 1 noname 0.0000 59 H32 12.7092 -5.8615 3.0841 H 1 noname 0.0000 60 H33 -10.0634 3.3663 0.8959 H 1 noname 0.0000 61 H34 -9.6370 4.9863 1.4976 H 1 noname 0.0000 62 H35 -8.4565 3.6375 -0.9730 H 1 noname 0.0000 63 H36 -8.0301 5.2576 -0.3713 H 1 noname 0.0000 64 H37 -7.6873 2.6416 1.1636 H 1 noname 0.0000 65 H38 -7.2610 4.2617 1.7653 H 1 noname 0.0000 66 H39 14.1414 -7.7937 2.4808 H 1 noname 0.0000 67 H40 12.9488 -8.2963 1.2588 H 1 noname 0.0000 68 H41 13.8302 -6.7622 1.0640 H 1 noname 0.0000 69 H42 -9.2769 6.2225 -1.1876 H 1 noname 0.0000 70 H43 -10.9696 6.7388 -1.3783 H 1 noname 0.0000 71 H44 -9.8487 4.0496 -1.9946 H 1 noname 0.0000 72 H45 -11.5414 4.5659 -2.1853 H 1 noname 0.0000 73 H46 -11.1543 3.1254 -1.2139 H 1 noname 0.0000 74 H47 -10.1562 6.9184 0.1947 H 1 noname 0.0000 75 H48 -12.2020 4.1520 0.5613 H 1 noname 0.0000 @BOND 1 1 23 1 2 1 24 1 3 2 4 1 4 2 75 1 5 3 24 2 6 4 21 1 7 4 26 1 8 4 27 1 9 5 6 1 10 5 7 1 11 5 28 1 12 5 29 1 13 6 8 1 14 6 30 1 15 6 31 1 16 7 9 1 17 7 32 1 18 7 33 1 19 8 10 1 20 8 34 1 21 8 35 1 22 9 11 1 23 9 36 1 24 9 37 1 25 10 12 1 26 10 38 1 27 10 39 1 28 11 13 1 29 11 40 1 30 11 41 1 31 12 14 1 32 12 42 1 33 12 43 1 34 13 15 1 35 13 44 1 36 13 45 1 37 14 16 1 38 14 46 1 39 14 47 1 40 15 17 1 41 15 48 1 42 15 49 1 43 16 18 1 44 16 50 1 45 16 51 1 46 17 19 1 47 17 52 1 48 17 53 1 49 18 20 1 50 18 54 1 51 18 55 1 52 19 24 1 53 19 56 1 54 19 57 1 55 20 25 1 56 20 58 1 57 20 59 1 58 21 22 1 59 21 60 1 60 21 61 1 61 22 23 1 62 22 62 1 63 22 63 1 64 23 64 1 65 23 65 1 66 25 66 1 67 25 67 1 68 25 68 1 69 26 71 1 70 26 72 1 71 26 73 1 72 27 69 1 73 27 70 1 74 27 74 1 @SUBSTRUCTURE 1 noname 1