@MOLECULE 76956906 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2810 3.2625 0.2434 O.2 1 noname -0.2961 2 O2 0.2834 5.3520 -0.1814 O.3 1 noname -0.1993 3 O3 -1.2592 4.6575 1.3055 O.2 1 noname -0.2511 4 O4 2.6961 5.4057 2.5534 O.3 1 noname -0.3934 5 O5 1.4932 7.8594 -0.6003 O.3 1 noname -0.3934 6 C1 2.4378 -3.0755 -0.7308 C.3 1 noname -0.0533 7 C2 2.6109 -4.5719 -0.4628 C.3 1 noname -0.0533 8 C3 1.0567 -2.6275 -0.2486 C.3 1 noname -0.0533 9 C4 3.9921 -5.0200 -0.9450 C.3 1 noname -0.0533 10 C5 0.8836 -1.1311 -0.5166 C.3 1 noname -0.0533 11 C6 4.1652 -6.5163 -0.6770 C.3 1 noname -0.0533 12 C7 -0.4976 -0.6831 -0.0344 C.3 1 noname -0.0529 13 C8 5.5464 -6.9644 -1.1591 C.3 1 noname -0.0533 14 C9 -0.6707 0.8133 -0.3024 C.3 1 noname -0.0464 15 C10 5.7194 -8.4608 -0.8911 C.3 1 noname -0.0535 16 C11 -2.0519 1.2614 0.1798 C.3 1 noname 0.0066 17 C12 7.1006 -8.9088 -1.3733 C.3 1 noname -0.0561 18 C13 -2.2170 2.6893 -0.0760 C.2 1 noname 0.1396 19 C14 7.2737 -10.4052 -1.1053 C.3 1 noname -0.0654 20 C15 -1.1395 3.4477 -0.7048 C.3 1 noname 0.0924 21 C16 -0.7090 4.5164 0.1920 C.2 1 noname 0.1459 22 C17 1.1296 5.9326 0.8000 C.3 1 noname 0.1133 23 C18 2.1616 6.8317 0.1162 C.3 1 noname 0.0724 24 C19 1.8498 4.8252 1.5719 C.3 1 noname 0.0724 25 H1 2.5288 -2.8851 -1.8001 H 1 noname 0.0266 26 H2 3.2075 -2.5192 -0.1959 H 1 noname 0.0266 27 H3 1.8412 -5.1283 -0.9977 H 1 noname 0.0266 28 H4 2.5200 -4.7624 0.6066 H 1 noname 0.0266 29 H5 0.2869 -3.1838 -0.7835 H 1 noname 0.0266 30 H6 0.9657 -2.8180 0.8208 H 1 noname 0.0266 31 H7 4.0830 -4.8295 -2.0143 H 1 noname 0.0266 32 H8 4.7618 -4.4636 -0.4100 H 1 noname 0.0266 33 H9 0.9745 -0.9406 -1.5860 H 1 noname 0.0266 34 H10 1.6533 -0.5748 0.0183 H 1 noname 0.0266 35 H11 3.3955 -7.0727 -1.2119 H 1 noname 0.0266 36 H12 4.0742 -6.7068 0.3924 H 1 noname 0.0266 37 H13 -1.2673 -1.2394 -0.5693 H 1 noname 0.0267 38 H14 -0.5886 -0.8736 1.0349 H 1 noname 0.0267 39 H15 5.6373 -6.7739 -2.2285 H 1 noname 0.0266 40 H16 6.3161 -6.4081 -0.6242 H 1 noname 0.0266 41 H17 -0.5797 1.0038 -1.3718 H 1 noname 0.0271 42 H18 0.0990 1.3696 0.2325 H 1 noname 0.0271 43 H19 4.9497 -9.0171 -1.4261 H 1 noname 0.0266 44 H20 5.6285 -8.6513 0.1782 H 1 noname 0.0266 45 H21 -2.8216 0.7050 -0.3552 H 1 noname 0.0346 46 H22 -2.1428 1.0709 1.2491 H 1 noname 0.0346 47 H23 7.1916 -8.7183 -2.4427 H 1 noname 0.0264 48 H24 7.8703 -8.3525 -0.8384 H 1 noname 0.0264 49 H25 8.2577 -10.7244 -1.4488 H 1 noname 0.0230 50 H26 6.5040 -10.9615 -1.6402 H 1 noname 0.0230 51 H27 7.1827 -10.5957 -0.0359 H 1 noname 0.0230 52 H28 -1.4968 3.8797 -1.6396 H 1 noname 0.0453 53 H29 -0.2993 2.7841 -0.9090 H 1 noname 0.0453 54 H30 0.5310 6.5266 1.4905 H 1 noname 0.0658 55 H31 1.1147 4.1846 2.0591 H 1 noname 0.0591 56 H32 2.4485 4.2312 0.8814 H 1 noname 0.0591 57 H33 2.7603 6.2376 -0.5744 H 1 noname 0.0591 58 H34 2.8112 7.2773 0.8695 H 1 noname 0.0591 59 H35 2.1542 8.4353 -1.0383 H 1 noname 0.2101 60 H36 3.1574 4.6964 3.0478 H 1 noname 0.2101 @BOND 1 1 18 2 2 2 21 1 3 2 22 1 4 3 21 2 5 4 24 1 6 4 60 1 7 5 23 1 8 5 59 1 9 6 7 1 10 6 8 1 11 6 25 1 12 6 26 1 13 7 9 1 14 7 27 1 15 7 28 1 16 8 10 1 17 8 29 1 18 8 30 1 19 9 11 1 20 9 31 1 21 9 32 1 22 10 12 1 23 10 33 1 24 10 34 1 25 11 13 1 26 11 35 1 27 11 36 1 28 12 14 1 29 12 37 1 30 12 38 1 31 13 15 1 32 13 39 1 33 13 40 1 34 14 16 1 35 14 41 1 36 14 42 1 37 15 17 1 38 15 43 1 39 15 44 1 40 16 18 1 41 16 45 1 42 16 46 1 43 17 19 1 44 17 47 1 45 17 48 1 46 18 20 1 47 19 49 1 48 19 50 1 49 19 51 1 50 20 21 1 51 20 52 1 52 20 53 1 53 22 23 1 54 22 24 1 55 22 54 1 56 23 57 1 57 23 58 1 58 24 55 1 59 24 56 1 @SUBSTRUCTURE 1 noname 1