@MOLECULE 121225715 72 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.6467 0.0796 0.0937 O.3 1 noname -0.2058 2 O2 1.1400 5.7199 -0.8329 O.3 1 noname -0.2058 3 O3 0.7203 1.4292 -1.3979 O.2 1 noname -0.2528 4 O4 1.3024 3.7642 -1.7949 O.2 1 noname -0.2528 5 C1 0.2893 3.7408 0.4390 C.3 1 noname 0.0572 6 C2 0.7215 2.2549 0.8815 C.3 1 noname 0.0572 7 C3 -0.3640 1.5562 1.7727 C.3 1 noname -0.0403 8 C4 -1.2564 3.9869 0.3457 C.3 1 noname -0.0403 9 C5 -1.7891 1.5418 1.1347 C.3 1 noname -0.0525 10 C6 -2.0878 2.6921 0.1270 C.3 1 noname -0.0525 11 C7 0.9476 4.3753 -0.7657 C.2 1 noname 0.1420 12 C8 1.0493 1.2646 -0.1968 C.2 1 noname 0.1420 13 C9 2.9804 -1.8858 -0.3114 C.3 1 noname -0.0174 14 C10 2.1957 7.7741 -1.5196 C.3 1 noname -0.0174 15 C11 2.4249 -0.5836 -0.8916 C.3 1 noname 0.0592 16 C12 2.2013 6.2471 -1.6152 C.3 1 noname 0.0592 17 C13 3.3393 8.3421 -2.3625 C.3 1 noname -0.0482 18 C14 3.8189 -2.6004 -1.3731 C.3 1 noname -0.0482 19 C15 2.3803 8.1944 -0.0601 C.3 1 noname -0.0511 20 C16 1.8216 -2.7888 0.1162 C.3 1 noname -0.0511 21 C17 4.9776 -1.6975 -1.8007 C.3 1 noname -0.0532 22 C18 3.1546 7.9217 -3.8220 C.3 1 noname -0.0532 23 C19 4.2982 8.4897 -4.6649 C.3 1 noname -0.0561 24 C20 5.8161 -2.4121 -2.8624 C.3 1 noname -0.0561 25 C21 2.3746 9.7214 0.0354 C.3 1 noname -0.0650 26 C22 2.3771 -4.0910 0.6964 C.3 1 noname -0.0650 27 C23 4.1136 8.0694 -6.1244 C.3 1 noname -0.0654 28 C24 6.9748 -1.5091 -3.2900 C.3 1 noname -0.0654 29 H1 1.5915 2.3612 1.5438 H 1 noname 0.0417 30 H2 0.5680 4.3881 1.2839 H 1 noname 0.0417 31 H3 -1.5993 4.4906 1.2495 H 1 noname 0.0275 32 H4 -1.4672 4.6976 -0.4535 H 1 noname 0.0275 33 H5 -0.4062 2.0465 2.7452 H 1 noname 0.0275 34 H6 -0.0526 0.5365 1.9992 H 1 noname 0.0275 35 H7 -3.1504 2.9334 0.1556 H 1 noname 0.0267 36 H8 -2.5406 1.5461 1.9242 H 1 noname 0.0267 37 H9 -1.9483 0.6151 0.5835 H 1 noname 0.0267 38 H10 -1.7965 2.3130 -0.8525 H 1 noname 0.0267 39 H11 3.6043 -1.6611 0.5537 H 1 noname 0.0326 40 H12 1.2454 8.1578 -1.8908 H 1 noname 0.0326 41 H13 2.0698 5.9476 -2.6550 H 1 noname 0.0575 42 H14 1.8010 -0.8083 -1.7567 H 1 noname 0.0575 43 H15 3.2504 0.0597 -1.1963 H 1 noname 0.0575 44 H16 3.1516 5.8633 -1.2440 H 1 noname 0.0575 45 H17 3.1950 -2.8251 -2.2382 H 1 noname 0.0270 46 H18 4.2146 -3.5281 -0.9597 H 1 noname 0.0270 47 H19 3.3352 9.4299 -2.2945 H 1 noname 0.0270 48 H20 4.2896 7.9583 -1.9913 H 1 noname 0.0270 49 H21 1.1978 -3.0135 -0.7489 H 1 noname 0.0267 50 H22 1.2243 -2.2797 0.8726 H 1 noname 0.0267 51 H23 1.5656 7.7898 0.5403 H 1 noname 0.0267 52 H24 3.3306 7.8107 0.3110 H 1 noname 0.0267 53 H25 4.5819 -0.7698 -2.2141 H 1 noname 0.0266 54 H26 2.2043 8.3055 -4.1932 H 1 noname 0.0266 55 H27 3.1587 6.8339 -3.8901 H 1 noname 0.0266 56 H28 5.6015 -1.4727 -0.9356 H 1 noname 0.0266 57 H29 5.1922 -2.6368 -3.7275 H 1 noname 0.0264 58 H30 4.2942 9.5776 -4.5969 H 1 noname 0.0264 59 H31 5.2485 8.1060 -4.2937 H 1 noname 0.0264 60 H32 6.2118 -3.3398 -2.4490 H 1 noname 0.0264 61 H33 1.5516 -4.7343 1.0011 H 1 noname 0.0230 62 H34 2.9745 -4.6001 -0.0599 H 1 noname 0.0230 63 H35 3.0010 -3.8663 1.5615 H 1 noname 0.0230 64 H36 2.5062 10.0209 1.0752 H 1 noname 0.0230 65 H37 1.4243 10.1052 -0.3358 H 1 noname 0.0230 66 H38 3.1893 10.1261 -0.5651 H 1 noname 0.0230 67 H39 4.9283 8.4740 -6.7249 H 1 noname 0.0230 68 H40 3.1633 8.4531 -6.4956 H 1 noname 0.0230 69 H41 4.1176 6.9815 -6.1925 H 1 noname 0.0230 70 H42 7.5722 -2.0182 -4.0464 H 1 noname 0.0230 71 H43 6.5791 -0.5814 -3.7034 H 1 noname 0.0230 72 H44 7.5987 -1.2844 -2.4249 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 15 1 3 2 11 1 4 2 16 1 5 3 12 2 6 4 11 2 7 5 6 1 8 5 8 1 9 5 11 1 10 5 30 1 11 6 7 1 12 6 12 1 13 6 29 1 14 7 9 1 15 7 33 1 16 7 34 1 17 8 10 1 18 8 31 1 19 8 32 1 20 9 10 1 21 9 36 1 22 9 37 1 23 10 35 1 24 10 38 1 25 13 15 1 26 13 18 1 27 13 20 1 28 13 39 1 29 14 16 1 30 14 17 1 31 14 19 1 32 14 40 1 33 15 42 1 34 15 43 1 35 16 41 1 36 16 44 1 37 17 22 1 38 17 47 1 39 17 48 1 40 18 21 1 41 18 45 1 42 18 46 1 43 19 25 1 44 19 51 1 45 19 52 1 46 20 26 1 47 20 49 1 48 20 50 1 49 21 24 1 50 21 53 1 51 21 56 1 52 22 23 1 53 22 54 1 54 22 55 1 55 23 27 1 56 23 58 1 57 23 59 1 58 24 28 1 59 24 57 1 60 24 60 1 61 25 64 1 62 25 65 1 63 25 66 1 64 26 61 1 65 26 62 1 66 26 63 1 67 27 67 1 68 27 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 28 72 1 @SUBSTRUCTURE 1 noname 1