@MOLECULE 87644603 67 66 1 SMALL USER_CHARGES @ATOM 1 O1 7.4782 -2.7531 -0.1446 O.3 1 noname -0.2071 2 O2 6.0915 -4.4353 0.4211 O.2 1 noname -0.2542 3 C1 1.3392 -2.9889 0.6571 C.3 1 noname -0.0533 4 C2 2.6064 -2.2018 0.3173 C.3 1 noname -0.0528 5 C3 0.1264 -2.0590 0.5849 C.3 1 noname -0.0530 6 C4 3.8192 -3.1318 0.3895 C.3 1 noname -0.0439 7 C5 -1.1408 -2.8461 0.9247 C.3 1 noname -0.0498 8 C6 5.0864 -2.3446 0.0496 C.3 1 noname 0.0337 9 C7 -2.3536 -1.9162 0.8525 C.3 1 noname -0.0350 10 C8 11.0993 -3.2231 0.7034 C.3 1 noname -0.0449 11 C9 9.8775 -2.6052 0.0205 C.3 1 noname -0.0266 12 C10 8.6122 -3.3265 0.4892 C.3 1 noname 0.0566 13 C11 6.2437 -3.2320 0.1185 C.2 1 noname 0.1399 14 C12 -3.5380 -2.6519 1.1702 C.2 1 noname -0.0870 15 C13 12.3646 -2.5018 0.2347 C.3 1 noname -0.0627 16 C14 11.1924 -4.7058 0.3378 C.3 1 noname -0.0627 17 C15 -4.1081 3.1297 1.0451 C.3 1 noname -0.0498 18 C16 -3.7100 3.8861 -0.2238 C.3 1 noname -0.0532 19 C17 -5.1688 2.0816 0.7026 C.3 1 noname -0.0350 20 C18 -2.6493 4.9342 0.1187 C.3 1 noname -0.0561 21 C19 -4.7198 -2.0419 1.1698 C.2 1 noname -0.0859 22 C20 -4.8062 -0.6504 0.8517 C.3 1 noname -0.0169 23 C21 -5.5408 1.3747 1.8887 C.2 1 noname -0.0870 24 C22 -5.3661 0.0581 1.9605 C.2 1 noname -0.0859 25 C23 -2.2513 5.6906 -1.1503 C.3 1 noname -0.0654 26 H1 1.2153 -3.8037 -0.0563 H 1 noname 0.0266 27 H2 1.4243 -3.3975 1.6640 H 1 noname 0.0266 28 H3 2.5213 -1.7932 -0.6897 H 1 noname 0.0267 29 H4 2.7303 -1.3871 1.0306 H 1 noname 0.0267 30 H5 0.0413 -1.6504 -0.4220 H 1 noname 0.0267 31 H6 0.2503 -1.2442 1.2983 H 1 noname 0.0267 32 H7 3.6953 -3.9465 -0.3239 H 1 noname 0.0272 33 H8 3.9043 -3.5403 1.3964 H 1 noname 0.0272 34 H9 -1.2647 -3.6609 0.2113 H 1 noname 0.0270 35 H10 -1.0556 -3.2547 1.9317 H 1 noname 0.0270 36 H11 5.0013 -1.9361 -0.9573 H 1 noname 0.0372 37 H12 5.2103 -1.5299 0.7630 H 1 noname 0.0372 38 H13 -2.4387 -1.5076 -0.1544 H 1 noname 0.0309 39 H14 -2.2297 -1.1014 1.5659 H 1 noname 0.0309 40 H15 11.0020 -3.1207 1.7842 H 1 noname 0.0298 41 H16 9.8111 -1.5489 0.2809 H 1 noname 0.0293 42 H17 9.9748 -2.7076 -1.0603 H 1 noname 0.0293 43 H18 8.5148 -3.2242 1.5700 H 1 noname 0.0573 44 H19 8.6785 -4.3829 0.2288 H 1 noname 0.0573 45 H20 -3.4782 -3.6152 1.3904 H 1 noname 0.0572 46 H21 12.0629 -5.1460 0.8243 H 1 noname 0.0233 47 H22 10.2910 -5.2197 0.6717 H 1 noname 0.0233 48 H23 11.2898 -4.8082 -0.7430 H 1 noname 0.0233 49 H24 13.2350 -2.9419 0.7212 H 1 noname 0.0233 50 H25 12.2982 -1.4454 0.4951 H 1 noname 0.0233 51 H26 12.4619 -2.6041 -0.8461 H 1 noname 0.0233 52 H27 -4.5128 3.8314 1.7745 H 1 noname 0.0270 53 H28 -3.2312 2.6358 1.4639 H 1 noname 0.0270 54 H29 -4.5869 4.3800 -0.6426 H 1 noname 0.0266 55 H30 -3.3053 3.1844 -0.9532 H 1 noname 0.0266 56 H31 -6.0456 2.5755 0.2839 H 1 noname 0.0309 57 H32 -4.7640 1.3800 -0.0267 H 1 noname 0.0309 58 H33 -3.0541 5.6358 0.8480 H 1 noname 0.0264 59 H34 -1.7725 4.4403 0.5374 H 1 noname 0.0264 60 H35 -5.5398 -2.5512 1.3897 H 1 noname 0.0575 61 H36 -5.4420 -0.5165 -0.0235 H 1 noname 0.0353 62 H37 -3.8095 -0.2637 0.6393 H 1 noname 0.0353 63 H38 -5.9284 1.8652 2.6563 H 1 noname 0.0572 64 H39 -5.6236 -0.4313 2.7816 H 1 noname 0.0575 65 H40 -1.4956 6.4373 -0.9063 H 1 noname 0.0230 66 H41 -3.1282 6.1844 -1.5690 H 1 noname 0.0230 67 H42 -1.8466 4.9889 -1.8796 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 26 1 7 3 27 1 8 4 6 1 9 4 28 1 10 4 29 1 11 5 7 1 12 5 30 1 13 5 31 1 14 6 8 1 15 6 32 1 16 6 33 1 17 7 9 1 18 7 34 1 19 7 35 1 20 8 13 1 21 8 36 1 22 8 37 1 23 9 14 1 24 9 38 1 25 9 39 1 26 10 11 1 27 10 15 1 28 10 16 1 29 10 40 1 30 11 12 1 31 11 41 1 32 11 42 1 33 12 43 1 34 12 44 1 35 14 21 2 36 14 45 1 37 15 49 1 38 15 50 1 39 15 51 1 40 16 46 1 41 16 47 1 42 16 48 1 43 17 18 1 44 17 19 1 45 17 52 1 46 17 53 1 47 18 20 1 48 18 54 1 49 18 55 1 50 19 23 1 51 19 56 1 52 19 57 1 53 20 25 1 54 20 58 1 55 20 59 1 56 21 22 1 57 21 60 1 58 22 24 1 59 22 61 1 60 22 62 1 61 23 24 2 62 23 63 1 63 24 64 1 64 25 65 1 65 25 66 1 66 25 67 1 @SUBSTRUCTURE 1 noname 1