@MOLECULE DB06751 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 3.7183 0.2259 0.4729 O.3 1 noname -0.2656 2 C1 2.4673 -0.1277 0.8367 C.2 1 noname 0.0233 3 C2 4.4435 -0.9317 0.0849 C.3 1 noname 0.0507 4 C3 2.2078 -0.4633 2.2021 C.2 1 noname 0.0233 5 C4 1.4449 -0.1567 -0.1451 C.2 1 noname -0.0089 6 C5 5.8613 -0.5310 -0.3274 C.3 1 noname -0.0410 7 O2 3.2149 -0.3923 3.0983 O.3 1 noname -0.2650 8 C6 0.9138 -0.8711 2.6436 C.2 1 noname -0.0188 9 C7 0.1461 -0.5219 0.2918 C.2 1 noname -0.0405 10 C8 3.2524 0.9087 3.6662 C.3 1 noname 0.0507 11 C9 -0.1326 -0.9242 1.6659 C.2 1 noname -0.0436 12 C10 -0.9131 -0.5423 -0.7465 C.2 1 noname -0.1017 13 C11 4.3938 0.9891 4.6819 C.3 1 noname -0.0410 14 C12 -1.5038 -1.4441 2.0072 C.3 1 noname 0.0177 15 N1 -1.6013 -1.8405 -0.6063 N.3 1 noname -0.1553 16 C13 -1.1875 0.4164 -1.6266 C.2 1 noname -0.0387 17 C14 -2.2378 -2.0328 0.7384 C.3 1 noname 0.0041 18 C15 -2.1971 0.2486 -2.5222 C.2 1 noname -0.0457 19 C16 -2.4839 1.2504 -3.4420 C.2 1 noname -0.0096 20 C17 -2.9423 -0.9248 -2.5177 C.2 1 noname -0.0505 21 C18 -3.5158 1.0789 -4.3574 C.2 1 noname 0.0291 22 C19 -3.9742 -1.0964 -3.4330 C.2 1 noname -0.0185 23 O3 -3.7943 2.0520 -5.2507 O.3 1 noname -0.2647 24 C20 -4.2609 -0.0945 -4.3529 C.2 1 noname 0.0269 25 C21 -4.7519 2.9426 -4.6974 C.3 1 noname 0.0507 26 O4 -5.2632 -0.2611 -5.2419 O.3 1 noname -0.2652 27 C22 -5.0676 4.0453 -5.7099 C.3 1 noname -0.0410 28 C23 -4.7546 -0.8689 -6.4201 C.3 1 noname 0.0507 29 C24 -5.8904 -1.0577 -7.4276 C.3 1 noname -0.0410 30 H1 4.5137 -1.5455 0.9829 H 1 noname 0.0569 31 H2 3.9305 -1.3139 -0.7977 H 1 noname 0.0569 32 H3 1.6479 0.0902 -1.1872 H 1 noname 0.0658 33 H4 6.4645 -0.3605 0.5643 H 1 noname 0.0254 34 H5 6.3068 -1.3299 -0.9202 H 1 noname 0.0254 35 H6 5.8227 0.3830 -0.9202 H 1 noname 0.0254 36 H7 0.7318 -1.1317 3.6862 H 1 noname 0.0654 37 H8 3.4876 1.5798 2.8401 H 1 noname 0.0569 38 H9 2.3118 1.0175 4.2060 H 1 noname 0.0569 39 H10 3.9844 0.9602 5.6916 H 1 noname 0.0254 40 H11 5.0677 0.1444 4.5388 H 1 noname 0.0254 41 H12 4.9426 1.9200 4.5388 H 1 noname 0.0254 42 H13 -1.3365 -2.2727 2.6954 H 1 noname 0.0329 43 H14 -2.0718 -0.5723 2.3318 H 1 noname 0.0329 44 H15 -1.6332 -2.5233 -1.3499 H 1 noname 0.1281 45 H16 -0.5917 1.3291 -1.6141 H 1 noname 0.0645 46 H17 -2.2419 -3.1148 0.8703 H 1 noname 0.0435 47 H18 -3.1796 -1.4899 0.6589 H 1 noname 0.0435 48 H19 -1.8996 2.1706 -3.4456 H 1 noname 0.0657 49 H20 -2.7174 -1.7105 -1.7964 H 1 noname 0.0629 50 H21 -4.5585 -2.0165 -3.4295 H 1 noname 0.0651 51 H22 -5.6538 2.3474 -4.5542 H 1 noname 0.0569 52 H23 -4.2603 3.4021 -3.8400 H 1 noname 0.0569 53 H24 -5.3297 4.9610 -5.1799 H 1 noname 0.0254 54 H25 -4.1934 4.2252 -6.3356 H 1 noname 0.0254 55 H26 -5.9046 3.7354 -6.3356 H 1 noname 0.0254 56 H27 -4.0494 -0.1499 -6.8371 H 1 noname 0.0569 57 H28 -4.4088 -1.8557 -6.1122 H 1 noname 0.0569 58 H29 -6.8277 -1.2135 -6.8935 H 1 noname 0.0254 59 H30 -5.9723 -0.1691 -8.0536 H 1 noname 0.0254 60 H31 -5.6804 -1.9250 -8.0536 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 28 29 1 32 3 30 1 33 3 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 6 35 1 38 8 36 1 39 10 37 1 40 10 38 1 41 13 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 25 51 1 54 25 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 @SUBSTRUCTURE 1 noname 1