@MOLECULE DB03825 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.7174 -0.2156 -2.0007 O.2 1 noname -0.2684 2 C1 2.8093 0.2015 -1.3175 C.2 1 noname 0.0727 3 C2 0.9192 -1.2560 -1.6119 C.2 1 noname 0.0727 4 C3 3.2654 -0.6037 -0.2170 C.2 1 noname 0.1012 5 C4 3.4517 1.3763 -1.7814 C.2 1 noname 0.0789 6 C5 1.2296 -1.9443 -0.3890 C.2 1 noname 0.1012 7 C6 -0.1565 -1.6300 -2.4643 C.2 1 noname 0.0789 8 C7 2.5050 -1.7517 0.2368 C.2 1 noname 0.0344 9 C8 4.4712 -0.1862 0.4076 C.2 1 noname 0.0039 10 C9 4.6352 1.7839 -1.1110 C.2 1 noname 0.0156 11 C10 0.2933 -2.8743 0.1208 C.2 1 noname 0.0039 12 C11 -0.9593 -2.7314 -2.0335 C.2 1 noname 0.0156 13 C12 2.9853 -2.7263 1.2652 C.2 1 noname 0.0140 14 C13 5.1079 1.0013 -0.0043 C.2 1 noname 0.0138 15 N1 5.2363 2.9249 -1.5748 N.3 1 noname -0.1385 16 C14 -0.7395 -3.2939 -0.7230 C.2 1 noname 0.0138 17 N2 -1.9705 -3.1324 -2.8806 N.3 1 noname -0.1385 18 C15 2.9893 -4.1898 1.1431 C.2 1 noname 0.0121 19 C16 3.4904 -2.1943 2.5067 C.2 1 noname -0.0269 20 C17 6.2287 1.3672 0.8630 C.3 1 noname 0.0149 21 C18 6.4517 2.9305 -2.3109 C.3 1 noname -0.0028 22 C19 -1.4638 -4.4382 -0.1636 C.3 1 noname 0.0149 23 C20 -1.9245 -4.1802 -3.8505 C.3 1 noname -0.0028 24 C21 2.6183 -5.0157 0.1023 C.2 1 noname 0.0914 25 C22 3.4795 -5.0535 2.1664 C.2 1 noname -0.0017 26 C23 4.0374 -3.0515 3.5037 C.2 1 noname -0.0313 27 C24 6.8272 4.3709 -2.6644 C.3 1 noname -0.0523 28 C25 -3.2746 -4.2743 -4.5641 C.3 1 noname -0.0523 29 O2 2.3339 -4.7232 -1.0480 O.2 1 noname -0.2576 30 O3 2.5619 -6.3318 0.3976 O.3 1 noname -0.2072 31 C26 4.0289 -4.4543 3.3296 C.2 1 noname -0.0401 32 C27 2.1904 -7.2686 -0.6029 C.3 1 noname 0.0539 33 C28 0.9323 -8.0172 -0.1585 C.3 1 noname -0.0409 34 H1 3.0512 1.9442 -2.6212 H 1 noname 0.0722 35 H2 -0.3548 -1.1015 -3.3967 H 1 noname 0.0722 36 H3 4.9109 -0.7809 1.2083 H 1 noname 0.0635 37 H4 0.3659 -3.2581 1.1384 H 1 noname 0.0635 38 H5 4.7661 3.7941 -1.3663 H 1 noname 0.1281 39 H6 -2.8278 -2.6078 -2.7810 H 1 noname 0.1281 40 H7 3.4581 -1.1212 2.6955 H 1 noname 0.0629 41 H8 5.9281 1.2690 1.9061 H 1 noname 0.0280 42 H9 7.0726 0.7065 0.6643 H 1 noname 0.0280 43 H10 6.5202 2.3985 0.6643 H 1 noname 0.0280 44 H11 7.2074 2.5426 -1.6279 H 1 noname 0.0429 45 H12 6.2325 2.4016 -3.2385 H 1 noname 0.0429 46 H13 -1.4335 -4.3904 0.9249 H 1 noname 0.0280 47 H14 -2.5003 -4.4117 -0.4998 H 1 noname 0.0280 48 H15 -0.9963 -5.3637 -0.4998 H 1 noname 0.0280 49 H16 -1.1788 -3.8693 -4.5822 H 1 noname 0.0429 50 H17 -1.7803 -5.0991 -3.2821 H 1 noname 0.0429 51 H18 3.4357 -6.1377 2.0627 H 1 noname 0.0631 52 H19 4.4678 -2.6286 4.4114 H 1 noname 0.0622 53 H20 6.9763 4.9428 -1.7485 H 1 noname 0.0243 54 H21 7.7476 4.3736 -3.2483 H 1 noname 0.0243 55 H22 6.0252 4.8227 -3.2483 H 1 noname 0.0243 56 H23 -4.0734 -4.3300 -3.8245 H 1 noname 0.0243 57 H24 -3.4180 -3.3922 -5.1880 H 1 noname 0.0243 58 H25 -3.2943 -5.1678 -5.1880 H 1 noname 0.0243 59 H26 4.4548 -5.0870 4.1083 H 1 noname 0.0622 60 H27 1.9368 -6.6725 -1.4795 H 1 noname 0.0570 61 H28 3.0108 -7.9848 -0.6496 H 1 noname 0.0570 62 H29 0.8900 -8.0424 0.9304 H 1 noname 0.0254 63 H30 0.0502 -7.5065 -0.5447 H 1 noname 0.0254 64 H31 0.9604 -9.0362 -0.5447 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 6 11 1 11 6 8 2 12 7 12 2 13 8 13 1 14 9 14 1 15 10 15 1 16 10 14 2 17 11 16 2 18 12 17 1 19 12 16 1 20 13 18 2 21 13 19 1 22 14 20 1 23 15 21 1 24 16 22 1 25 17 23 1 26 18 24 1 27 18 25 1 28 19 26 2 29 21 27 1 30 23 28 1 31 24 29 2 32 24 30 1 33 25 31 2 34 26 31 1 35 30 32 1 36 32 33 1 37 5 34 1 38 7 35 1 39 9 36 1 40 11 37 1 41 15 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 31 59 1 63 32 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1