@MOLECULE 119026021 61 67 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 -0.2773 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 -0.2936 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 -0.2893 9 O9 -10.1999 3.6574 3.3716 O.3 1 noname -0.2775 10 C1 -2.5475 0.4160 0.8458 C.3 1 noname 0.0446 11 C2 -4.0243 0.6949 0.3648 C.3 1 noname 0.0143 12 C3 -1.5575 0.3409 -0.3995 C.3 1 noname 0.1067 13 C4 -2.3497 1.6269 1.8397 C.3 1 noname -0.0154 14 C5 -2.3754 -0.9277 1.6779 C.3 1 noname 0.0894 15 C6 -4.6299 1.2958 1.5521 C.2 1 noname -0.0068 16 C7 -3.6738 1.8082 2.4316 C.2 1 noname -0.0092 17 C8 -2.2069 0.7091 -1.7802 C.3 1 noname 0.0997 18 C9 -4.1430 1.6631 -0.7178 C.2 1 noname -0.0703 19 C10 -3.2585 1.6908 -1.7170 C.2 1 noname -0.0641 20 C11 -0.9752 -1.4201 1.9933 C.2 1 noname 0.0172 21 C12 -5.9940 1.3329 1.8680 C.2 1 noname 0.0372 22 C13 -4.0174 2.3290 3.7086 C.2 1 noname 0.0024 23 C14 0.2866 -0.7745 1.6466 C.2 1 noname 0.0216 24 C15 -6.3854 1.8885 3.1443 C.2 1 noname 0.0474 25 C16 0.4686 0.5611 1.0156 C.2 1 noname 0.1002 26 C17 -5.3977 2.3586 4.0580 C.2 1 noname 0.0497 27 C18 -0.9310 -2.6720 2.7005 C.2 1 noname -0.0492 28 C19 -6.9811 0.8869 0.8520 C.2 1 noname 0.0836 29 C20 1.5362 -1.3768 1.9821 C.2 1 noname 0.0487 30 C21 -7.8480 2.0467 3.4186 C.2 1 noname 0.0963 31 C22 0.3165 -3.2593 3.0314 C.2 1 noname -0.0223 32 C23 -8.1485 1.7779 0.8886 C.2 1 noname 0.0288 33 C24 -8.6101 2.3134 2.1544 C.2 1 noname 0.0449 34 C25 1.5330 -2.6191 2.6737 C.2 1 noname -0.0213 35 C26 0.3508 -4.5323 3.7456 C.3 1 noname 0.0039 36 C27 -8.8814 1.9843 -0.3159 C.2 1 noname -0.0209 37 C28 -9.7977 3.0979 2.2108 C.2 1 noname 0.0473 38 C29 -10.1095 2.7097 -0.2355 C.2 1 noname -0.0232 39 C30 -10.5570 3.2807 1.0076 C.2 1 noname -0.0042 40 H1 -4.5671 -0.2175 0.1002 H 1 noname 0.0404 41 H2 -1.2988 -0.7058 -0.5910 H 1 noname 0.0648 42 H3 -1.6394 1.3463 2.6173 H 1 noname 0.0324 43 H4 -2.0355 2.5598 1.3718 H 1 noname 0.0324 44 H5 -2.9102 -0.8404 2.6332 H 1 noname 0.0659 45 H6 -2.7036 -0.1886 -2.1671 H 1 noname 0.0673 46 H7 -4.8917 2.3108 -0.7121 H 1 noname 0.0580 47 H8 -3.3255 2.3882 -2.4165 H 1 noname 0.0600 48 H9 -3.3019 2.6691 4.3511 H 1 noname 0.0653 49 H10 -2.6724 -2.0613 0.0708 H 1 noname 0.2109 50 H11 -1.7990 -3.1382 2.9644 H 1 noname 0.0629 51 H12 -0.6260 0.3460 -2.9095 H 1 noname 0.2110 52 H13 2.4206 -3.0587 2.9174 H 1 noname 0.0653 53 H14 -4.9799 3.1154 5.7660 H 1 noname 0.2182 54 H15 -0.1552 -4.4244 4.7049 H 1 noname 0.0279 55 H16 -0.1534 -5.2953 3.1526 H 1 noname 0.0279 56 H17 1.3868 -4.8275 3.9124 H 1 noname 0.0279 57 H18 -8.5398 1.6253 -1.2075 H 1 noname 0.0630 58 H19 3.4498 -1.3289 1.9558 H 1 noname 0.2182 59 H20 -10.6792 2.8250 -1.0736 H 1 noname 0.0623 60 H21 -11.4221 3.8204 1.0332 H 1 noname 0.0650 61 H22 -11.0297 4.1572 3.2231 H 1 noname 0.2182 @BOND 1 1 12 1 2 1 25 1 3 14 2 1 4 2 49 1 5 17 3 1 6 3 51 1 7 4 26 1 8 4 53 1 9 5 25 2 10 6 28 2 11 7 29 1 12 7 58 1 13 8 30 2 14 9 37 1 15 9 61 1 16 10 11 1 17 10 12 1 18 10 13 1 19 10 14 1 20 11 15 1 21 11 18 1 22 11 40 1 23 12 17 1 24 12 41 1 25 13 16 1 26 13 42 1 27 13 43 1 28 14 20 1 29 14 44 1 30 15 16 1 31 15 21 2 32 16 22 2 33 17 19 1 34 17 45 1 35 18 19 2 36 18 46 1 37 19 47 1 38 20 23 2 39 20 27 1 40 21 24 1 41 21 28 1 42 22 26 1 43 22 48 1 44 23 25 1 45 23 29 1 46 24 26 2 47 24 30 1 48 27 31 2 49 27 50 1 50 28 32 1 51 29 34 2 52 30 33 1 53 31 34 1 54 31 35 1 55 32 33 2 56 32 36 1 57 33 37 1 58 34 52 1 59 35 54 1 60 35 55 1 61 35 56 1 62 36 38 2 63 36 57 1 64 37 39 2 65 38 39 1 66 38 59 1 67 39 60 1 @SUBSTRUCTURE 1 noname 1