@MOLECULE DB01070 75 77 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9706 0.1290 -6.3406 O.3 1 noname -0.3927 2 C1 -4.2570 0.9108 -5.3940 C.3 1 noname 0.0579 3 C2 -3.6412 -0.0284 -4.2979 C.3 1 noname -0.0052 4 C3 -5.1943 2.0205 -4.8236 C.3 1 noname -0.0261 5 C4 -4.6659 -0.4564 -3.2989 C.2 1 noname -0.0640 6 C5 -5.7838 1.8639 -3.3964 C.3 1 noname -0.0445 7 C6 -4.7318 -1.6861 -2.7772 C.2 1 noname -0.0635 8 C7 -5.6798 0.4502 -2.7606 C.3 1 noname -0.0226 9 C8 -3.8623 -2.6850 -3.0019 C.2 1 noname -0.0639 10 C9 -5.4931 0.5838 -1.2480 C.3 1 noname -0.0587 11 C10 -3.8628 -3.8941 -2.4212 C.2 1 noname -0.0652 12 C11 -2.7988 -4.8285 -2.7054 C.3 1 noname -0.0143 13 C12 -4.8936 -4.3942 -1.5065 C.3 1 noname -0.0314 14 C13 -3.3099 -6.1366 -3.3671 C.3 1 noname -0.0226 15 C14 -1.4655 -4.4249 -3.3563 C.3 1 noname -0.0458 16 C15 -5.5390 -5.7208 -2.0008 C.3 1 noname -0.0490 17 C16 -1.9233 -6.8384 -3.2304 C.3 1 noname -0.0293 18 C17 -4.4349 -6.7409 -2.4462 C.3 1 noname -0.0467 19 C18 -3.8882 -5.9815 -4.8181 C.3 1 noname -0.0588 20 C19 -0.8035 -5.7996 -3.4764 C.3 1 noname -0.0487 21 C20 -1.6213 -8.1375 -4.0021 C.3 1 noname -0.0228 22 C21 -0.1987 -8.6014 -3.6828 C.2 1 noname -0.0851 23 C22 -2.5519 -9.1508 -3.6123 C.3 1 noname -0.0587 24 C23 0.6968 -8.7203 -4.6589 C.2 1 noname -0.0851 25 C24 2.0264 -9.1539 -4.3604 C.3 1 noname -0.0238 26 C25 2.8478 -9.2050 -5.6502 C.3 1 noname -0.0410 27 C26 2.6749 -8.1733 -3.3813 C.3 1 noname -0.0588 28 C27 2.1993 -10.1856 -6.6294 C.3 1 noname -0.0622 29 C28 4.2704 -9.6689 -5.3309 C.3 1 noname -0.0622 30 H1 -5.5381 -0.4928 -5.8793 H 1 noname 0.2104 31 H2 -3.4518 1.3863 -5.9541 H 1 noname 0.0603 32 H3 -3.3249 -0.9436 -4.7983 H 1 noname 0.0339 33 H4 -2.9184 0.5631 -3.7358 H 1 noname 0.0339 34 H5 -4.5660 2.9091 -4.7628 H 1 noname 0.0293 35 H6 -6.0644 2.0121 -5.4801 H 1 noname 0.0293 36 H7 -5.1770 2.5102 -2.7623 H 1 noname 0.0273 37 H8 -6.8518 2.0533 -3.5042 H 1 noname 0.0273 38 H9 -5.5684 -1.8926 -2.1096 H 1 noname 0.0622 39 H10 -6.5893 -0.0810 -3.0414 H 1 noname 0.0346 40 H11 -3.0748 -2.4947 -3.7311 H 1 noname 0.0622 41 H12 -5.4378 -0.4082 -0.7997 H 1 noname 0.0236 42 H13 -4.5710 1.1274 -1.0423 H 1 noname 0.0236 43 H14 -6.3375 1.1274 -0.8242 H 1 noname 0.0236 44 H15 -2.5495 -4.8595 -1.6448 H 1 noname 0.0354 45 H16 -4.3641 -4.6188 -0.5807 H 1 noname 0.0312 46 H17 -5.6735 -3.6328 -1.5173 H 1 noname 0.0312 47 H18 -1.6642 -4.0440 -4.3581 H 1 noname 0.0273 48 H19 -0.8960 -3.8235 -2.6477 H 1 noname 0.0273 49 H20 -6.0398 -6.1594 -1.1377 H 1 noname 0.0270 50 H21 -6.1115 -5.4702 -2.8939 H 1 noname 0.0270 51 H22 -1.9544 -7.2277 -2.2128 H 1 noname 0.0314 52 H23 -4.9508 -7.4812 -3.0577 H 1 noname 0.0272 53 H24 -3.9324 -7.0466 -1.5285 H 1 noname 0.0272 54 H25 -4.0596 -6.9682 -5.2483 H 1 noname 0.0236 55 H26 -4.8300 -5.4343 -4.7773 H 1 noname 0.0236 56 H27 -3.1765 -5.4343 -5.4362 H 1 noname 0.0236 57 H28 -0.4706 -5.9104 -4.5084 H 1 noname 0.0270 58 H29 -0.0864 -5.8868 -2.6601 H 1 noname 0.0270 59 H30 -1.7590 -8.0083 -5.0756 H 1 noname 0.0346 60 H31 0.2001 -8.8625 -2.7025 H 1 noname 0.0575 61 H32 -2.5989 -9.2019 -2.5245 H 1 noname 0.0236 62 H33 -3.5386 -8.9095 -4.0076 H 1 noname 0.0236 63 H34 -2.2277 -10.1135 -4.0076 H 1 noname 0.0236 64 H35 0.3546 -8.4723 -5.6636 H 1 noname 0.0575 65 H36 1.9244 -10.1447 -3.9177 H 1 noname 0.0345 66 H37 2.8815 -8.2122 -6.0990 H 1 noname 0.0303 67 H38 2.4661 -8.4890 -2.3591 H 1 noname 0.0236 68 H39 3.7526 -8.1571 -3.5436 H 1 noname 0.0236 69 H40 2.2680 -7.1752 -3.5436 H 1 noname 0.0236 70 H41 1.6825 -10.9670 -6.0722 H 1 noname 0.0233 71 H42 1.4843 -9.6532 -7.2567 H 1 noname 0.0233 72 H43 2.9690 -10.6351 -7.2567 H 1 noname 0.0233 73 H44 4.4043 -9.7125 -4.2500 H 1 noname 0.0233 74 H45 4.4342 -10.6584 -5.7576 H 1 noname 0.0233 75 H46 4.9861 -8.9662 -5.7576 H 1 noname 0.0233 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 2 12 11 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 18 1 22 17 21 1 23 17 20 1 24 21 22 1 25 21 23 1 26 22 24 2 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 26 29 1 32 1 30 1 33 2 31 1 34 3 32 1 35 3 33 1 36 4 34 1 37 4 35 1 38 6 36 1 39 6 37 1 40 7 38 1 41 8 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 10 43 1 46 12 44 1 47 13 45 1 48 13 46 1 49 15 47 1 50 15 48 1 51 16 49 1 52 16 50 1 53 17 51 1 54 18 52 1 55 18 53 1 56 19 54 1 57 19 55 1 58 19 56 1 59 20 57 1 60 20 58 1 61 21 59 1 62 22 60 1 63 23 61 1 64 23 62 1 65 23 63 1 66 24 64 1 67 25 65 1 68 26 66 1 69 27 67 1 70 27 68 1 71 27 69 1 72 28 70 1 73 28 71 1 74 28 72 1 75 29 73 1 76 29 74 1 77 29 75 1 @SUBSTRUCTURE 1 noname 1