@MOLECULE 76972010 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2867 -6.7509 -0.9111 O.3 1 noname -0.2024 2 O2 -0.6168 -2.1872 -1.3639 O.2 1 noname -0.2882 3 O3 1.6500 -7.1687 -1.9822 O.2 1 noname -0.2478 4 O4 -3.3631 -0.7161 -0.4365 O.3 1 noname -0.2137 5 O5 -4.7092 -1.5619 1.1588 O.2 1 noname -0.2492 6 N1 1.5425 -3.9857 -1.2716 N.3 1 noname -0.2949 7 N2 -1.5069 -2.9603 0.7130 N.3 1 noname -0.0521 8 C1 2.5318 -3.8445 -5.4898 C.3 1 noname -0.0413 9 C2 2.5180 -2.3788 -5.9923 C.3 1 noname -0.0504 10 C3 3.9192 -4.5799 -5.3793 C.3 1 noname -0.0504 11 C4 1.7589 -3.7332 -4.2017 C.3 1 noname -0.0484 12 C5 5.0575 -3.9605 -6.2375 C.3 1 noname -0.0530 13 C6 3.8642 -1.6356 -5.8059 C.3 1 noname -0.0530 14 C7 5.1499 -2.4187 -6.1743 C.3 1 noname -0.0533 15 C8 1.5861 -5.0603 -3.4792 C.3 1 noname -0.0278 16 C9 0.8258 -4.9154 -2.1759 C.3 1 noname 0.0945 17 C10 0.8547 -3.6237 -0.0267 C.3 1 noname 0.0794 18 C11 -2.9697 -3.0685 0.3683 C.3 1 noname 0.1072 19 C12 -0.4569 -2.8549 -0.3194 C.2 1 noname 0.0555 20 C13 -3.6030 -4.0996 1.3636 C.3 1 noname -0.0018 21 C14 -1.1192 -2.4491 2.0555 C.3 1 noname 0.0321 22 C15 0.7508 -6.3551 -1.6788 C.2 1 noname 0.1489 23 C16 -2.9431 -4.1301 2.7006 C.2 1 noname -0.0449 24 C17 -1.7698 -3.3444 3.0213 C.2 1 noname -0.0430 25 C18 1.8408 -2.7199 0.7292 C.3 1 noname -0.0412 26 C19 -3.7403 -1.7189 0.3849 C.2 1 noname 0.1443 27 C20 -3.5230 -4.9795 3.7000 C.2 1 noname -0.0538 28 C21 -1.1695 -3.3955 4.3183 C.2 1 noname -0.0512 29 C22 -2.9257 -5.0062 4.9934 C.2 1 noname -0.0595 30 C23 -1.7660 -4.2297 5.2927 C.2 1 noname -0.0588 31 C24 -0.1069 -7.7818 0.0488 C.3 1 noname 0.0536 32 C25 -0.4255 -7.2407 1.4440 C.3 1 noname -0.0409 33 H1 1.9209 -4.4306 -6.1763 H 1 noname 0.0302 34 H2 1.7257 -1.8283 -5.4851 H 1 noname 0.0269 35 H3 2.3444 -2.4280 -7.0673 H 1 noname 0.0269 36 H4 3.7957 -5.6302 -5.6432 H 1 noname 0.0269 37 H5 4.2338 -4.4683 -4.3417 H 1 noname 0.0269 38 H6 0.7797 -3.2983 -4.4019 H 1 noname 0.0270 39 H7 2.2881 -3.0746 -3.5130 H 1 noname 0.0270 40 H8 3.8402 -0.6962 -6.3582 H 1 noname 0.0266 41 H9 3.9410 -1.4494 -4.7346 H 1 noname 0.0266 42 H10 4.9429 -4.2753 -7.2747 H 1 noname 0.0266 43 H11 6.0121 -4.3918 -5.9362 H 1 noname 0.0266 44 H12 5.5492 -2.0398 -7.1151 H 1 noname 0.0266 45 H13 5.8706 -2.1569 -5.3996 H 1 noname 0.0266 46 H14 1.0631 -5.7622 -4.1287 H 1 noname 0.0288 47 H15 2.5811 -5.4544 -3.2726 H 1 noname 0.0288 48 H16 -0.1544 -4.5473 -2.4686 H 1 noname 0.0574 49 H17 2.4651 -4.3669 -1.0527 H 1 noname 0.1237 50 H18 0.7077 -4.5374 0.5538 H 1 noname 0.0559 51 H19 -3.1174 -3.4703 -0.6430 H 1 noname 0.0584 52 H20 -4.6638 -3.8812 1.4869 H 1 noname 0.0338 53 H21 -3.5446 -5.1136 0.9680 H 1 noname 0.0338 54 H22 -1.5023 -1.4367 2.1834 H 1 noname 0.0486 55 H23 -0.0432 -2.3862 2.2182 H 1 noname 0.0486 56 H24 1.3962 -2.4075 1.6741 H 1 noname 0.0251 57 H25 2.0647 -1.8410 0.1247 H 1 noname 0.0251 58 H26 2.7611 -3.2702 0.9251 H 1 noname 0.0251 59 H27 -4.3422 -5.5500 3.4904 H 1 noname 0.0625 60 H28 -0.3369 -2.8473 4.5342 H 1 noname 0.0626 61 H29 -3.3354 -5.5926 5.7206 H 1 noname 0.0622 62 H30 -1.3596 -4.2772 6.2270 H 1 noname 0.0622 63 H31 -0.7751 -8.6120 -0.1802 H 1 noname 0.0570 64 H32 0.9261 -8.1284 0.0206 H 1 noname 0.0570 65 H33 -3.5028 0.2160 -0.1681 H 1 noname 0.2213 66 H34 -0.2875 -8.0321 2.1808 H 1 noname 0.0254 67 H35 -1.4585 -6.8941 1.4722 H 1 noname 0.0254 68 H36 0.2427 -6.4105 1.6730 H 1 noname 0.0254 @BOND 1 1 22 1 2 1 31 1 3 2 19 2 4 3 22 2 5 4 26 1 6 4 65 1 7 5 26 2 8 16 6 1 9 17 6 1 10 6 49 1 11 7 18 1 12 7 19 1 13 7 21 1 14 8 9 1 15 8 10 1 16 8 11 1 17 8 33 1 18 9 13 1 19 9 34 1 20 9 35 1 21 10 12 1 22 10 36 1 23 10 37 1 24 11 15 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 42 1 29 12 43 1 30 13 14 1 31 13 40 1 32 13 41 1 33 14 44 1 34 14 45 1 35 15 16 1 36 15 46 1 37 15 47 1 38 16 22 1 39 16 48 1 40 17 19 1 41 17 25 1 42 17 50 1 43 18 20 1 44 18 26 1 45 18 51 1 46 20 23 1 47 20 52 1 48 20 53 1 49 21 24 1 50 21 54 1 51 21 55 1 52 23 24 1 53 23 27 2 54 24 28 2 55 25 56 1 56 25 57 1 57 25 58 1 58 27 29 1 59 27 59 1 60 28 30 1 61 28 60 1 62 29 30 2 63 29 61 1 64 30 62 1 65 31 32 1 66 31 63 1 67 31 64 1 68 32 66 1 69 32 67 1 70 32 68 1 @SUBSTRUCTURE 1 noname 1