@MOLECULE 73425466 50 53 1 SMALL USER_CHARGES @ATOM 1 C1 0.4626 -0.4283 3.2321 C.2 1 noname -0.0415 2 C2 0.6400 0.6511 2.2582 C.2 1 noname -0.0415 3 C3 -0.0200 -2.6316 5.0001 C.2 1 noname -0.0435 4 C4 1.2041 2.6367 0.2620 C.2 1 noname -0.0435 5 C5 -0.6463 -1.3045 3.0659 C.2 1 noname -0.0446 6 C6 1.9476 1.1487 2.0340 C.2 1 noname -0.0446 7 C7 1.3752 -0.7502 4.3037 C.2 1 noname -0.0446 8 C8 -0.3860 1.1717 1.3919 C.2 1 noname -0.0446 9 C9 2.2525 1.9646 0.9267 C.2 1 noname -0.0471 10 C10 -0.8342 -2.4427 3.8622 C.2 1 noname -0.0471 11 C11 -0.1149 2.1408 0.3903 C.2 1 noname -0.0471 12 C12 1.1565 -1.8597 5.1670 C.2 1 noname -0.0471 13 C13 -0.5399 -3.3795 6.0472 C.2 1 noname -0.0459 14 C14 1.4314 3.8528 -0.3728 C.2 1 noname -0.0459 15 C15 -1.7783 -3.2651 6.5823 C.2 1 noname -0.0460 16 C16 2.1224 4.8864 0.1451 C.2 1 noname -0.0460 17 C17 -2.8407 -2.4041 6.2962 C.2 1 noname -0.0450 18 C18 2.7504 5.0095 1.3762 C.2 1 noname -0.0450 19 C19 4.0326 5.6324 1.2989 C.2 1 noname -0.0517 20 C20 -4.1054 -3.0299 6.5077 C.2 1 noname -0.0517 21 C21 2.2492 4.5165 2.6402 C.2 1 noname -0.0517 22 C22 -2.7826 -1.0536 5.7767 C.2 1 noname -0.0517 23 C23 -5.3104 -2.3709 6.1087 C.2 1 noname -0.0591 24 C24 4.8628 5.7060 2.4577 C.2 1 noname -0.0591 25 C25 -3.9659 -0.3972 5.3194 C.2 1 noname -0.0591 26 C26 3.0977 4.5117 3.7907 C.2 1 noname -0.0591 27 C27 -5.2109 -1.0825 5.4846 C.2 1 noname -0.0627 28 C28 4.4010 5.0942 3.6719 C.2 1 noname -0.0627 29 H1 -1.3913 -1.1170 2.4110 H 1 noname 0.0629 30 H2 2.6955 0.9085 2.6693 H 1 noname 0.0629 31 H3 2.1606 -0.1415 4.5434 H 1 noname 0.0629 32 H4 -1.3767 0.9215 1.5127 H 1 noname 0.0629 33 H5 3.2368 2.1095 0.6506 H 1 noname 0.0629 34 H6 -1.5515 -3.1271 3.6222 H 1 noname 0.0629 35 H7 -0.8571 2.4733 -0.2252 H 1 noname 0.0629 36 H8 1.8338 -2.0950 5.8924 H 1 noname 0.0629 37 H9 0.0545 -4.0655 6.4425 H 1 noname 0.0629 38 H10 1.0539 3.9685 -1.2807 H 1 noname 0.0629 39 H11 -1.9654 -3.9100 7.3098 H 1 noname 0.0629 40 H12 2.1931 5.6799 -0.4427 H 1 noname 0.0629 41 H13 4.3557 6.0253 0.4148 H 1 noname 0.0628 42 H14 -4.1503 -3.9504 6.9449 H 1 noname 0.0628 43 H15 1.2914 4.1727 2.7106 H 1 noname 0.0628 44 H16 -1.8875 -0.5662 5.7368 H 1 noname 0.0628 45 H17 -6.2195 -2.8066 6.2642 H 1 noname 0.0622 46 H18 5.7641 6.1825 2.4240 H 1 noname 0.0622 47 H19 -3.9248 0.5273 4.8904 H 1 noname 0.0622 48 H20 2.7839 4.1048 4.6718 H 1 noname 0.0622 49 H21 -6.0631 -0.6369 5.1447 H 1 noname 0.0622 50 H22 5.0238 5.0736 4.4794 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 5 2 3 1 7 1 4 2 6 2 5 2 8 1 6 3 10 2 7 3 12 1 8 3 13 1 9 4 9 2 10 4 11 1 11 4 14 1 12 5 10 1 13 5 29 1 14 6 9 1 15 6 30 1 16 7 12 2 17 7 31 1 18 8 11 2 19 8 32 1 20 9 33 1 21 10 34 1 22 11 35 1 23 12 36 1 24 13 15 2 25 13 37 1 26 14 16 2 27 14 38 1 28 15 17 1 29 15 39 1 30 16 18 1 31 16 40 1 32 17 20 2 33 17 22 1 34 18 19 2 35 18 21 1 36 19 24 1 37 19 41 1 38 20 23 1 39 20 42 1 40 21 26 2 41 21 43 1 42 22 25 2 43 22 44 1 44 23 27 2 45 23 45 1 46 24 28 2 47 24 46 1 48 25 27 1 49 25 47 1 50 26 28 1 51 26 48 1 52 27 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1