@MOLECULE 76971374 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 1.1184 0.6473 0.7570 O.3 1 noname -0.3557 2 O2 0.0904 0.5379 4.9469 O.3 1 noname -0.2681 3 N1 -1.4329 -5.0025 3.4762 N.3 1 noname -0.3090 4 C1 1.2457 1.3891 2.8916 C.2 1 noname 0.0342 5 C2 0.6607 0.4540 2.0167 C.2 1 noname 0.0732 6 C3 -0.2897 -0.6445 2.3315 C.2 1 noname 0.0119 7 C4 2.1780 2.1112 2.1198 C.2 1 noname 0.0148 8 C5 0.9023 1.5772 4.3287 C.3 1 noname 0.0817 9 C6 -1.4290 -0.1608 3.1393 C.2 1 noname -0.0100 10 C7 2.0463 1.6296 0.7968 C.2 1 noname 0.0316 11 C8 -0.1344 -1.9048 1.9359 C.2 1 noname -0.0366 12 C9 -1.1073 -2.8908 2.2913 C.3 1 noname -0.0212 13 C10 -1.1929 0.3874 4.4443 C.2 1 noname 0.0150 14 C11 -0.4382 -3.9945 3.1129 C.3 1 noname 0.0011 15 C12 3.1410 3.1211 2.4437 C.2 1 noname -0.0299 16 C13 -2.7335 -0.1534 2.5528 C.2 1 noname -0.0362 17 C14 2.8403 2.1178 -0.2842 C.2 1 noname -0.0061 18 C15 -2.2858 0.8495 5.2466 C.2 1 noname -0.0261 19 C16 3.9595 3.6064 1.3741 C.2 1 noname -0.0516 20 C17 3.8078 3.1148 0.0390 C.2 1 noname -0.0437 21 C18 -3.7959 0.4106 3.3175 C.2 1 noname -0.0681 22 C19 -3.5790 0.8791 4.6499 C.2 1 noname -0.0496 23 C20 -0.7935 -6.0572 4.2612 C.3 1 noname -0.0136 24 C21 -2.4917 -4.3791 4.2684 C.3 1 noname -0.0136 25 H1 0.4181 2.5445 4.4630 H 1 noname 0.0624 26 H2 1.8575 1.6597 4.8473 H 1 noname 0.0624 27 H3 0.6547 -2.1603 1.3955 H 1 noname 0.0583 28 H4 -1.8967 -2.4259 2.8820 H 1 noname 0.0323 29 H5 -1.5361 -3.3208 1.3862 H 1 noname 0.0323 30 H6 -0.0094 -3.5645 4.0180 H 1 noname 0.0433 31 H7 0.3512 -4.4593 2.5222 H 1 noname 0.0433 32 H8 3.2391 3.4784 3.3940 H 1 noname 0.0629 33 H9 -2.8974 -0.5373 1.6222 H 1 noname 0.0630 34 H10 2.7223 1.7722 -1.2366 H 1 noname 0.0650 35 H11 -2.1431 1.1471 6.2117 H 1 noname 0.0650 36 H12 4.6652 4.3170 1.5678 H 1 noname 0.0622 37 H13 4.4057 3.4862 -0.6993 H 1 noname 0.0623 38 H14 -4.7268 0.4810 2.9066 H 1 noname 0.0622 39 H15 -4.3674 1.2426 5.1855 H 1 noname 0.0623 40 H16 -1.5351 -6.8088 4.5321 H 1 noname 0.0394 41 H17 -0.3647 -5.6272 5.1664 H 1 noname 0.0394 42 H18 -0.0042 -6.5221 3.6706 H 1 noname 0.0394 43 H19 -3.2332 -5.1306 4.5393 H 1 noname 0.0394 44 H20 -2.9683 -3.5928 3.6831 H 1 noname 0.0394 45 H21 -2.0628 -3.9490 5.1736 H 1 noname 0.0394 @BOND 1 1 5 1 2 1 10 1 3 2 8 1 4 2 13 1 5 3 14 1 6 3 23 1 7 3 24 1 8 4 5 2 9 4 7 1 10 4 8 1 11 5 6 1 12 6 9 1 13 6 11 2 14 7 10 1 15 7 15 2 16 8 25 1 17 8 26 1 18 9 13 1 19 9 16 2 20 10 17 2 21 11 12 1 22 11 27 1 23 12 14 1 24 12 28 1 25 12 29 1 26 13 18 2 27 14 30 1 28 14 31 1 29 15 19 1 30 15 32 1 31 16 21 1 32 16 33 1 33 17 20 1 34 17 34 1 35 18 22 1 36 18 35 1 37 19 20 2 38 19 36 1 39 20 37 1 40 21 22 2 41 21 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 24 45 1 @SUBSTRUCTURE 1 noname 1