@MOLECULE 119025778 62 68 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2653 0.9541 -0.1783 O.3 1 noname -0.2004 2 O2 -3.0637 -1.9646 0.9641 O.3 1 noname -0.3875 3 O3 -1.2487 1.0875 -2.7582 O.3 1 noname -0.3862 4 O4 -5.7735 2.8355 5.2637 O.3 1 noname -0.2772 5 O5 1.2750 1.3686 1.5257 O.2 1 noname -0.2547 6 O6 -6.8409 -0.0917 0.0870 O.2 1 noname -0.2909 7 O7 2.6995 -0.7782 1.6491 O.3 1 noname -0.2759 8 O8 -8.3668 1.9671 4.5531 O.2 1 noname -0.2889 9 O9 -8.4293 1.5092 -1.4960 O.3 1 noname -0.2798 10 O10 -10.1999 3.6574 3.3716 O.3 1 noname -0.2798 11 C1 -2.5475 0.4160 0.8458 C.3 1 noname 0.0446 12 C2 -4.0243 0.6949 0.3648 C.3 1 noname 0.0143 13 C3 -1.5575 0.3409 -0.3995 C.3 1 noname 0.1067 14 C4 -2.3497 1.6269 1.8397 C.3 1 noname -0.0154 15 C5 -2.3754 -0.9277 1.6779 C.3 1 noname 0.0894 16 C6 -4.6299 1.2958 1.5521 C.2 1 noname -0.0059 17 C7 -3.6738 1.8082 2.4316 C.2 1 noname -0.0089 18 C8 -2.2069 0.7091 -1.7802 C.3 1 noname 0.0997 19 C9 -4.1430 1.6631 -0.7178 C.2 1 noname -0.0703 20 C10 -3.2585 1.6908 -1.7170 C.2 1 noname -0.0641 21 C11 -0.9752 -1.4201 1.9933 C.2 1 noname 0.0172 22 C12 -5.9940 1.3329 1.8680 C.2 1 noname 0.0375 23 C13 -4.0174 2.3290 3.7086 C.2 1 noname 0.0033 24 C14 0.2866 -0.7745 1.6466 C.2 1 noname 0.0216 25 C15 -6.3854 1.8885 3.1443 C.2 1 noname 0.0482 26 C16 0.4686 0.5611 1.0156 C.2 1 noname 0.1002 27 C17 -5.3977 2.3586 4.0580 C.2 1 noname 0.0500 28 C18 -0.9310 -2.6720 2.7005 C.2 1 noname -0.0492 29 C19 -6.9811 0.8869 0.8520 C.2 1 noname 0.0929 30 C20 1.5362 -1.3768 1.9821 C.2 1 noname 0.0487 31 C21 -7.8480 2.0467 3.4186 C.2 1 noname 0.0985 32 C22 -8.1485 1.7779 0.8886 C.2 1 noname 0.0531 33 C23 0.3165 -3.2593 3.0314 C.2 1 noname -0.0223 34 C24 -8.6101 2.3134 2.1544 C.2 1 noname 0.0526 35 C25 1.5330 -2.6191 2.6737 C.2 1 noname -0.0213 36 C26 -8.8814 1.9843 -0.3159 C.2 1 noname 0.0325 37 C27 0.3508 -4.5323 3.7456 C.3 1 noname 0.0039 38 C28 -9.7977 3.0979 2.2108 C.2 1 noname 0.0330 39 C29 -10.1095 2.7097 -0.2355 C.2 1 noname 0.0040 40 C30 -10.5570 3.2807 1.0076 C.2 1 noname 0.0034 41 H1 -4.5671 -0.2175 0.1002 H 1 noname 0.0404 42 H2 -1.2988 -0.7058 -0.5910 H 1 noname 0.0648 43 H3 -1.6394 1.3463 2.6173 H 1 noname 0.0324 44 H4 -2.0355 2.5598 1.3718 H 1 noname 0.0324 45 H5 -2.9102 -0.8404 2.6332 H 1 noname 0.0659 46 H6 -2.7036 -0.1886 -2.1671 H 1 noname 0.0673 47 H7 -4.8917 2.3108 -0.7121 H 1 noname 0.0580 48 H8 -3.3255 2.3882 -2.4165 H 1 noname 0.0600 49 H9 -3.3019 2.6691 4.3511 H 1 noname 0.0653 50 H10 -2.6724 -2.0613 0.0708 H 1 noname 0.2109 51 H11 -1.7990 -3.1382 2.9644 H 1 noname 0.0629 52 H12 -0.6260 0.3460 -2.9095 H 1 noname 0.2110 53 H13 2.4206 -3.0587 2.9174 H 1 noname 0.0653 54 H14 -4.9799 3.1154 5.7660 H 1 noname 0.2182 55 H15 -0.1552 -4.4244 4.7049 H 1 noname 0.0279 56 H16 -0.1534 -5.2953 3.1526 H 1 noname 0.0279 57 H17 1.3868 -4.8275 3.9124 H 1 noname 0.0279 58 H18 3.4498 -1.3289 1.9558 H 1 noname 0.2182 59 H19 -10.6792 2.8250 -1.0736 H 1 noname 0.0651 60 H20 -11.4221 3.8204 1.0332 H 1 noname 0.0651 61 H21 -9.0608 1.7461 -2.2069 H 1 noname 0.2182 62 H22 -11.0297 4.1572 3.2231 H 1 noname 0.2182 @BOND 1 1 13 1 2 1 26 1 3 15 2 1 4 2 50 1 5 18 3 1 6 3 52 1 7 4 27 1 8 4 54 1 9 5 26 2 10 6 29 2 11 7 30 1 12 7 58 1 13 8 31 2 14 9 36 1 15 9 61 1 16 10 38 1 17 10 62 1 18 11 12 1 19 11 13 1 20 11 14 1 21 11 15 1 22 12 16 1 23 12 19 1 24 12 41 1 25 13 18 1 26 13 42 1 27 14 17 1 28 14 43 1 29 14 44 1 30 15 21 1 31 15 45 1 32 16 17 1 33 16 22 2 34 17 23 2 35 18 20 1 36 18 46 1 37 19 20 2 38 19 47 1 39 20 48 1 40 21 24 2 41 21 28 1 42 22 25 1 43 22 29 1 44 23 27 1 45 23 49 1 46 24 26 1 47 24 30 1 48 25 27 2 49 25 31 1 50 28 33 2 51 28 51 1 52 29 32 1 53 30 35 2 54 31 34 1 55 32 34 1 56 32 36 2 57 33 35 1 58 33 37 1 59 34 38 2 60 35 53 1 61 36 39 1 62 37 55 1 63 37 56 1 64 37 57 1 65 38 40 1 66 39 40 2 67 39 59 1 68 40 60 1 @SUBSTRUCTURE 1 noname 1