@MOLECULE 73425426 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8888 2.8385 -6.3977 O.3 1 noname -0.3809 2 C1 4.0258 3.1029 -1.9867 C.3 1 noname -0.0188 3 C2 2.5849 3.2516 -1.3787 C.3 1 noname -0.0099 4 C3 4.7157 2.3832 -0.7769 C.3 1 noname -0.0290 5 C4 2.8562 3.8580 0.0146 C.3 1 noname -0.0455 6 C5 4.1788 3.1639 0.4559 C.3 1 noname -0.0487 7 C6 3.8987 2.2337 -3.2765 C.3 1 noname -0.0281 8 C7 1.6113 3.7840 -2.3517 C.2 1 noname -0.0477 9 C8 6.2570 2.2165 -0.7691 C.3 1 noname -0.0227 10 C9 1.7623 3.4564 -3.7127 C.2 1 noname -0.0522 11 C10 0.7476 3.9192 -4.7232 C.3 1 noname 0.0139 12 C11 4.7264 4.4467 -2.4597 C.3 1 noname -0.0585 13 C12 2.8368 2.7317 -4.1358 C.2 1 noname -0.0651 14 C13 -0.5259 4.3741 -4.0730 C.2 1 noname -0.0586 15 C14 0.4650 2.8068 -5.8333 C.3 1 noname -0.0375 16 C15 0.4992 4.4167 -1.9483 C.2 1 noname -0.0538 17 C16 6.6880 1.4012 -1.9899 C.3 1 noname -0.0587 18 C17 -1.8509 4.2479 -4.6839 C.3 1 noname -0.0043 19 C18 1.3806 5.1403 -5.4651 C.3 1 noname -0.0517 20 C19 -0.5729 4.6394 -2.7481 C.2 1 noname -0.0584 21 C20 -0.7902 1.9185 -5.5634 C.3 1 noname -0.0253 22 C21 6.6570 1.5366 0.4236 C.2 1 noname -0.0851 23 C22 -2.0525 2.7891 -5.2511 C.3 1 noname 0.0610 24 C23 7.4856 2.1274 1.2798 C.2 1 noname -0.0851 25 C24 7.8856 1.4474 2.4726 C.3 1 noname -0.0238 26 C25 9.4067 1.2829 2.4802 C.3 1 noname -0.0410 27 C26 -4.1495 3.3860 -6.0407 C.3 1 noname 0.0360 28 C27 7.4546 2.2628 3.6934 C.3 1 noname -0.0588 29 C28 9.8377 0.4676 1.2594 C.3 1 noname -0.0622 30 C29 9.8346 0.5554 3.7563 C.3 1 noname -0.0622 31 H1 2.1482 2.2598 -1.1424 H 1 noname 0.0358 32 H2 4.3306 1.3543 -0.6991 H 1 noname 0.0314 33 H3 2.0533 3.5766 0.6959 H 1 noname 0.0273 34 H4 3.0195 4.9317 -0.0787 H 1 noname 0.0273 35 H5 3.9697 2.4649 1.2657 H 1 noname 0.0270 36 H6 4.8758 3.9326 0.7896 H 1 noname 0.0270 37 H7 3.6875 1.2009 -2.9993 H 1 noname 0.0315 38 H8 4.8389 2.1603 -3.8231 H 1 noname 0.0315 39 H9 6.7288 3.1985 -0.8031 H 1 noname 0.0346 40 H10 5.7142 4.2198 -2.8609 H 1 noname 0.0236 41 H11 4.1204 4.9199 -3.2324 H 1 noname 0.0236 42 H12 4.8256 5.1231 -1.6108 H 1 noname 0.0236 43 H13 2.8988 2.5289 -5.1028 H 1 noname 0.0579 44 H14 0.3699 3.2832 -6.8091 H 1 noname 0.0280 45 H15 1.3429 2.1692 -5.9370 H 1 noname 0.0280 46 H16 0.4591 4.7396 -1.0132 H 1 noname 0.0625 47 H17 7.7717 1.2840 -1.9845 H 1 noname 0.0236 48 H18 6.2162 0.4192 -1.9559 H 1 noname 0.0236 49 H19 6.3831 1.9195 -2.8991 H 1 noname 0.0236 50 H20 -2.6167 4.4563 -3.9368 H 1 noname 0.0339 51 H21 -1.8790 4.9083 -5.5506 H 1 noname 0.0339 52 H22 0.6805 5.5144 -6.2121 H 1 noname 0.0243 53 H23 1.5998 5.9290 -4.7454 H 1 noname 0.0243 54 H24 2.3031 4.8292 -5.9554 H 1 noname 0.0243 55 H25 -1.4055 5.0028 -2.3546 H 1 noname 0.0622 56 H26 -0.9866 1.2929 -6.4341 H 1 noname 0.0293 57 H27 -0.5793 1.3290 -4.6712 H 1 noname 0.0293 58 H28 6.3170 0.6260 0.6120 H 1 noname 0.0575 59 H29 -2.5970 2.2192 -4.4983 H 1 noname 0.0606 60 H30 7.8256 3.0379 1.0915 H 1 noname 0.0575 61 H31 7.4138 0.4654 2.5065 H 1 noname 0.0345 62 H32 9.8785 2.2649 2.4462 H 1 noname 0.0303 63 H33 -4.7915 3.4240 -6.9208 H 1 noname 0.0529 64 H34 -4.6145 2.7608 -5.2785 H 1 noname 0.0529 65 H35 -4.0102 4.3936 -5.6489 H 1 noname 0.0529 66 H36 7.7595 1.7445 4.6025 H 1 noname 0.0236 67 H37 6.3710 2.3799 3.6879 H 1 noname 0.0236 68 H38 7.9264 3.2448 3.6594 H 1 noname 0.0236 69 H39 10.9213 0.3504 1.2649 H 1 noname 0.0233 70 H40 9.3659 -0.5144 1.2934 H 1 noname 0.0233 71 H41 9.5328 0.9859 0.3503 H 1 noname 0.0233 72 H42 10.9183 0.4382 3.7618 H 1 noname 0.0233 73 H43 9.3628 -0.4266 3.7903 H 1 noname 0.0233 74 H44 9.5276 1.1363 4.6261 H 1 noname 0.0233 @BOND 1 23 1 1 2 1 27 1 3 2 3 1 4 2 4 1 5 2 7 1 6 2 12 1 7 3 5 1 8 3 8 1 9 3 31 1 10 4 6 1 11 4 9 1 12 4 32 1 13 5 6 1 14 5 33 1 15 5 34 1 16 6 35 1 17 6 36 1 18 7 13 1 19 7 37 1 20 7 38 1 21 8 10 1 22 8 16 2 23 9 17 1 24 9 22 1 25 9 39 1 26 10 11 1 27 10 13 2 28 11 14 1 29 11 15 1 30 11 19 1 31 12 40 1 32 12 41 1 33 12 42 1 34 13 43 1 35 14 18 1 36 14 20 2 37 15 21 1 38 15 44 1 39 15 45 1 40 16 20 1 41 16 46 1 42 17 47 1 43 17 48 1 44 17 49 1 45 18 23 1 46 18 50 1 47 18 51 1 48 19 52 1 49 19 53 1 50 19 54 1 51 20 55 1 52 21 23 1 53 21 56 1 54 21 57 1 55 22 24 2 56 22 58 1 57 23 59 1 58 24 25 1 59 24 60 1 60 25 26 1 61 25 28 1 62 25 61 1 63 26 29 1 64 26 30 1 65 26 62 1 66 27 63 1 67 27 64 1 68 27 65 1 69 28 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 29 70 1 74 29 71 1 75 30 72 1 76 30 73 1 77 30 74 1 @SUBSTRUCTURE 1 noname 1