@MOLECULE 144860-70-8 102 103 1 SMALL USER_CHARGES @ATOM 1 C1 2.8228 5.0330 4.9242 C.3 1 noname -0.0654 2 C2 1.2502 4.9909 4.9065 C.3 1 noname -0.0561 3 C3 0.5421 4.8213 3.4312 C.3 1 noname -0.0534 4 C4 -0.9889 4.3187 3.5959 C.3 1 noname -0.0505 5 C5 -1.6628 4.2309 2.1887 C.3 1 noname -0.0229 6 C6 -3.2284 4.0634 2.1621 C.3 1 noname 0.0859 7 C7 -3.7187 2.7519 2.8664 C.3 1 noname 0.0072 8 C8 -3.4805 1.4657 2.0149 C.3 1 noname 0.0822 9 O1 -4.1526 1.6273 0.7451 O.3 1 noname -0.3423 10 C9 -3.6843 2.7218 -0.0835 C.3 1 noname 0.1720 11 C10 -3.8048 4.0630 0.7036 C.3 1 noname 0.0314 12 C11 -4.5916 2.7894 -1.3511 C.3 1 noname 0.0019 13 C12 -4.3753 1.5672 -2.2715 C.3 1 noname -0.0431 14 C13 -2.8699 1.3828 -2.6269 C.3 1 noname -0.0172 15 C14 -2.0355 1.3616 -1.3006 C.3 1 noname 0.0671 16 O2 -2.3133 2.5442 -0.5092 O.3 1 noname -0.3458 17 C15 -0.4958 1.3400 -1.5166 C.3 1 noname -0.0076 18 C16 0.2429 1.1849 -0.2688 C.2 1 noname -0.0709 19 C17 0.5222 0.0131 0.3519 C.2 1 noname -0.0636 20 C18 0.1095 -1.2907 -0.1762 C.3 1 noname -0.0401 21 C19 1.2602 0.0115 1.4992 C.2 1 noname -0.0589 22 C20 0.9278 0.6545 2.6339 C.2 1 noname -0.0571 23 C21 1.7575 0.6022 3.8334 C.3 1 noname 0.0785 24 C22 1.3318 -0.5485 4.8043 C.3 1 noname 0.0041 25 C23 2.2988 -0.6654 6.0139 C.3 1 noname -0.0562 26 C24 -0.0488 -0.3999 5.2839 C.2 1 noname -0.0268 27 C25 -0.9727 -1.3748 5.2058 C.2 1 noname 0.0489 28 C26 -2.2806 -1.2488 5.6373 C.2 1 noname 0.0888 29 O3 -3.0119 -2.2637 5.6762 O.2 1 noname -0.2628 30 O4 -2.8204 -0.0653 6.0205 O.3 1 noname -0.2214 31 O5 1.7217 1.8678 4.4849 O.3 1 noname -0.3883 32 C27 -2.6816 0.1162 -3.5127 C.3 1 noname -0.0600 33 C28 -3.9458 0.2454 2.6727 C.2 1 noname -0.0560 34 C29 -3.9645 -0.9562 2.0628 C.2 1 noname -0.0497 35 C30 -4.2613 -2.1593 2.6670 C.2 1 noname -0.0161 36 C31 -5.3040 -2.2866 3.5274 C.2 1 noname 0.0584 37 C32 -5.7028 -3.4083 4.2501 C.2 1 noname 0.0918 38 O6 -5.2373 -4.5597 4.0937 O.2 1 noname -0.2621 39 O7 -6.6652 -3.2870 5.1957 O.3 1 noname -0.2210 40 C33 -3.3877 -3.2917 2.3382 C.3 1 noname -0.0396 41 O8 -3.8450 5.1749 2.8673 O.3 1 noname -0.2020 42 C34 -3.6953 6.5208 2.6371 C.2 1 noname 0.1422 43 O9 -2.8644 7.1583 3.3244 O.2 1 noname -0.2535 44 C35 -4.5490 7.2554 1.6780 C.3 1 noname 0.0430 45 C36 -5.5173 8.2585 2.3563 C.3 1 noname 0.0428 46 C37 -6.4816 8.8209 1.3905 C.2 1 noname 0.1350 47 O10 -6.1011 9.6123 0.4981 O.2 1 noname -0.2558 48 O11 -7.7899 8.4767 1.4456 O.3 1 noname -0.2188 49 H1 3.1744 5.0424 5.9559 H 1 noname 0.0230 50 H2 3.2156 4.1532 4.4145 H 1 noname 0.0230 51 H3 3.1680 5.9325 4.4145 H 1 noname 0.0230 52 H4 0.9970 4.0931 5.4703 H 1 noname 0.0264 53 H5 0.9490 5.9706 5.2775 H 1 noname 0.0264 54 H6 0.4919 5.8159 2.9883 H 1 noname 0.0266 55 H7 1.0732 4.0212 2.9156 H 1 noname 0.0266 56 H8 -0.9576 3.2996 3.9812 H 1 noname 0.0267 57 H9 -1.5286 5.0918 4.1428 H 1 noname 0.0267 58 H10 -1.4676 5.1959 1.7209 H 1 noname 0.0296 59 H11 -1.2671 3.3188 1.7420 H 1 noname 0.0296 60 H12 -3.0996 2.6390 3.7563 H 1 noname 0.0326 61 H13 -4.8001 2.8489 2.9634 H 1 noname 0.0326 62 H14 -2.4206 1.2903 1.8306 H 1 noname 0.0650 63 H15 -3.1935 4.7757 0.1499 H 1 noname 0.0351 64 H16 -4.8755 4.2343 0.8148 H 1 noname 0.0351 65 H17 -5.6210 2.7251 -0.9986 H 1 noname 0.0321 66 H18 -4.2638 3.6593 -1.9203 H 1 noname 0.0321 67 H19 -4.6656 0.6926 -1.6894 H 1 noname 0.0272 68 H20 -4.8886 1.7950 -3.2057 H 1 noname 0.0272 69 H21 -2.5053 2.2157 -3.2280 H 1 noname 0.0326 70 H22 -2.3538 0.4816 -0.7416 H 1 noname 0.0610 71 H23 -0.2623 0.4453 -2.0937 H 1 noname 0.0336 72 H24 -0.2078 2.3217 -1.8927 H 1 noname 0.0336 73 H25 0.6343 2.0507 0.2653 H 1 noname 0.0579 74 H26 -0.1045 -1.9668 0.6516 H 1 noname 0.0279 75 H27 -0.7854 -1.1688 -0.7864 H 1 noname 0.0279 76 H28 0.9116 -1.7060 -0.7864 H 1 noname 0.0279 77 H29 2.1939 -0.5509 1.5101 H 1 noname 0.0622 78 H30 -0.0065 1.2135 2.5817 H 1 noname 0.0603 79 H31 2.7856 0.4691 3.4968 H 1 noname 0.0651 80 H32 1.3225 -1.4799 4.2382 H 1 noname 0.0373 81 H33 2.4767 -1.7175 6.2365 H 1 noname 0.0237 82 H34 3.2443 -0.1803 5.7714 H 1 noname 0.0237 83 H35 1.8539 -0.1803 6.8828 H 1 noname 0.0237 84 H36 -0.4218 0.5174 5.7395 H 1 noname 0.0581 85 H37 -0.6438 -2.3179 4.7692 H 1 noname 0.0683 86 H38 -2.8417 -0.0187 6.9791 H 1 noname 0.2216 87 H39 1.7254 1.7382 5.4361 H 1 noname 0.2109 88 H40 -2.5518 -0.7576 -2.8742 H 1 noname 0.0234 89 H41 -3.5610 -0.0210 -4.1419 H 1 noname 0.0234 90 H42 -1.8004 0.2406 -4.1419 H 1 noname 0.0234 91 H43 -4.3080 0.2304 3.7007 H 1 noname 0.0603 92 H44 -3.7211 -0.9550 1.0003 H 1 noname 0.0623 93 H45 -5.8925 -1.3778 3.6533 H 1 noname 0.0689 94 H46 -6.2657 -3.3374 6.0671 H 1 noname 0.2216 95 H47 -3.0307 -3.7544 3.2583 H 1 noname 0.0279 96 H48 -3.9464 -4.0245 1.7560 H 1 noname 0.0279 97 H49 -2.5371 -2.9373 1.7560 H 1 noname 0.0279 98 H50 -3.8562 7.8439 1.0765 H 1 noname 0.0378 99 H51 -5.1665 6.4909 1.2065 H 1 noname 0.0378 100 H52 -6.1177 7.6945 3.0702 H 1 noname 0.0378 101 H53 -4.9196 9.1046 2.6952 H 1 noname 0.0378 102 H54 -8.0635 8.4047 2.3630 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 6 11 1 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 10 16 1 18 15 17 1 19 18 17 1 20 18 19 2 21 19 20 1 22 21 19 1 23 21 22 2 24 22 23 1 25 23 24 1 26 24 25 1 27 26 24 1 28 26 27 2 29 27 28 1 30 28 29 2 31 28 30 1 32 23 31 1 33 14 32 1 34 33 8 1 35 33 34 2 36 34 35 1 37 35 36 2 38 36 37 1 39 37 38 2 40 37 39 1 41 35 40 1 42 6 41 1 43 41 42 1 44 42 43 2 45 42 44 1 46 44 45 1 47 45 46 1 48 46 47 2 49 46 48 1 50 1 49 1 51 1 50 1 52 1 51 1 53 2 52 1 54 2 53 1 55 3 54 1 56 3 55 1 57 4 56 1 58 4 57 1 59 5 58 1 60 5 59 1 61 7 60 1 62 7 61 1 63 8 62 1 64 11 63 1 65 11 64 1 66 12 65 1 67 12 66 1 68 13 67 1 69 13 68 1 70 14 69 1 71 15 70 1 72 17 71 1 73 17 72 1 74 18 73 1 75 20 74 1 76 20 75 1 77 20 76 1 78 21 77 1 79 22 78 1 80 23 79 1 81 24 80 1 82 25 81 1 83 25 82 1 84 25 83 1 85 26 84 1 86 27 85 1 87 30 86 1 88 31 87 1 89 32 88 1 90 32 89 1 91 32 90 1 92 33 91 1 93 34 92 1 94 36 93 1 95 39 94 1 96 40 95 1 97 40 96 1 98 40 97 1 99 44 98 1 100 44 99 1 101 45 100 1 102 45 101 1 103 48 102 1 @SUBSTRUCTURE 1 noname 1