@MOLECULE 57458892 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2020 4.1849 -0.7161 O.2 1 noname -0.2945 2 N1 1.4313 0.0302 -0.1928 N.3 1 noname -0.0315 3 N2 5.4822 -5.1376 2.4658 N.1 1 noname -0.1967 4 C1 2.2664 -1.1049 -0.2403 C.3 1 noname -0.0544 5 C2 0.0948 0.0113 -0.0909 C.2 1 noname -0.0741 6 C3 -0.3624 1.3449 -0.1017 C.2 1 noname -0.0142 7 C4 0.7471 2.1712 -0.1907 C.2 1 noname 0.0023 8 C5 2.6779 -1.4951 1.1808 C.3 1 noname -0.0360 9 C6 1.8467 1.3127 -0.2426 C.2 1 noname -0.0600 10 C7 3.5841 -2.7268 1.1293 C.3 1 noname -0.0387 11 C8 0.7616 3.5607 -0.2218 C.2 1 noname 0.0724 12 C9 -0.7915 -1.0859 0.1032 C.2 1 noname -0.0416 13 C10 -1.7396 1.6688 0.0373 C.2 1 noname -0.0344 14 C11 1.8477 4.2562 0.2967 C.2 1 noname -0.0037 15 C12 1.8622 5.6458 0.2657 C.2 1 noname -0.0074 16 C13 -2.1799 -0.7776 0.3026 C.2 1 noname -0.0508 17 C14 -2.6485 0.5798 0.2547 C.2 1 noname -0.0532 18 C15 3.9956 -3.1170 2.5503 C.3 1 noname 0.0351 19 C16 2.9483 6.3412 0.7842 C.2 1 noname -0.0292 20 C17 2.9192 3.5621 0.8464 C.2 1 noname -0.0142 21 C18 0.7907 6.3399 -0.2840 C.2 1 noname -0.0379 22 C19 4.0198 5.6471 1.3339 C.2 1 noname -0.0287 23 C20 4.0053 4.2575 1.3650 C.2 1 noname -0.0426 24 C21 2.9628 7.7308 0.7531 C.2 1 noname -0.0461 25 C22 0.8052 7.7295 -0.3151 C.2 1 noname -0.0556 26 C23 1.8913 8.4249 0.2035 C.2 1 noname -0.0567 27 C24 4.8022 -4.2135 2.5044 C.1 1 noname 0.0607 28 H1 1.7287 -1.9325 -0.7030 H 1 noname 0.0472 29 H2 3.1565 -0.8768 -0.8266 H 1 noname 0.0472 30 H3 1.7878 -1.7232 1.7671 H 1 noname 0.0283 31 H4 3.2156 -0.6675 1.6435 H 1 noname 0.0283 32 H5 2.8200 1.6109 -0.3083 H 1 noname 0.0799 33 H6 3.0464 -3.5544 0.6665 H 1 noname 0.0277 34 H7 4.4742 -2.4987 0.5429 H 1 noname 0.0277 35 H8 -0.4551 -2.0488 0.1006 H 1 noname 0.0642 36 H9 -2.0674 2.6332 -0.0152 H 1 noname 0.0629 37 H10 -2.8424 -1.5325 0.4807 H 1 noname 0.0623 38 H11 3.1054 -3.3451 3.1366 H 1 noname 0.0424 39 H12 4.5332 -2.2894 3.0130 H 1 noname 0.0424 40 H13 -3.6426 0.7724 0.3771 H 1 noname 0.0622 41 H14 2.9086 2.5424 0.8692 H 1 noname 0.0630 42 H15 -0.0063 5.8296 -0.6645 H 1 noname 0.0629 43 H16 4.8168 6.1575 1.7144 H 1 noname 0.0629 44 H17 4.7916 3.7482 1.7683 H 1 noname 0.0623 45 H18 3.7597 8.2412 1.1337 H 1 noname 0.0629 46 H19 0.0189 8.2388 -0.7184 H 1 noname 0.0622 47 H20 1.9019 9.4446 0.1807 H 1 noname 0.0622 @BOND 1 1 11 2 2 2 4 1 3 2 5 1 4 2 9 1 5 3 27 3 6 4 8 1 7 4 28 1 8 4 29 1 9 5 6 1 10 5 12 2 11 6 7 1 12 6 13 2 13 7 9 2 14 7 11 1 15 8 10 1 16 8 30 1 17 8 31 1 18 9 32 1 19 10 18 1 20 10 33 1 21 10 34 1 22 11 14 1 23 12 16 1 24 12 35 1 25 13 17 1 26 13 36 1 27 14 15 1 28 14 20 2 29 15 19 1 30 15 21 2 31 16 17 2 32 16 37 1 33 17 40 1 34 18 27 1 35 18 38 1 36 18 39 1 37 19 22 1 38 19 24 2 39 20 23 1 40 20 41 1 41 21 25 1 42 21 42 1 43 22 23 2 44 22 43 1 45 23 44 1 46 24 26 1 47 24 45 1 48 25 26 2 49 25 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1