@MOLECULE 90478607 72 73 1 SMALL USER_CHARGES @ATOM 1 N1 3.9951 1.9305 0.8580 N.3 1 noname 0.0000 2 C1 4.9428 3.0864 0.5929 C.3 1 noname 0.0000 3 C2 5.4882 3.7674 1.8909 C.3 1 noname 0.0000 4 C3 3.5758 1.3288 -0.4975 C.3 1 noname 0.0000 5 C4 6.4492 4.9072 1.5774 C.3 1 noname 0.0000 6 C5 2.7598 2.3956 1.6239 C.3 1 noname 0.0000 7 C6 4.7949 0.9490 1.7118 C.3 1 noname 0.0000 8 C7 6.9427 5.4896 2.9164 C.3 1 noname 0.0000 9 C8 7.8723 6.6607 2.6726 C.3 1 noname 0.0000 10 C9 2.6477 0.1871 -0.3908 C.2 1 noname 0.0000 11 C10 8.3028 7.1722 4.0323 C.3 1 noname 0.0000 12 C11 9.2401 8.3274 3.7270 C.3 1 noname 0.0000 13 C12 9.7207 8.9002 5.0531 C.3 1 noname 0.0000 14 C13 10.6667 10.0650 4.7715 C.3 1 noname 0.0000 15 C14 3.1032 -1.0119 0.2095 C.2 1 noname 0.0000 16 C15 1.2816 0.2904 -0.7439 C.2 1 noname 0.0000 17 C16 11.1516 10.6436 6.1009 C.3 1 noname 0.0000 18 C17 12.1005 11.8119 5.8277 C.3 1 noname 0.0000 19 C18 2.2062 -1.9888 0.6578 C.2 1 noname 0.0000 20 C19 0.3888 -0.7448 -0.4502 C.2 1 noname 0.0000 21 C20 0.8370 -1.8890 0.2669 C.2 1 noname 0.0000 22 C21 12.5886 12.3944 7.1562 C.3 1 noname 0.0000 23 C22 13.5383 13.5636 6.8856 C.3 1 noname 0.0000 24 C23 2.6612 -3.0711 1.4486 C.2 1 noname 0.0000 25 C24 -0.0250 -2.9572 0.5654 C.2 1 noname 0.0000 26 C25 1.7850 -4.1274 1.7468 C.2 1 noname 0.0000 27 C26 0.4503 -4.0819 1.2852 C.2 1 noname 0.0000 28 C27 14.0256 14.1451 8.2147 C.3 1 noname 0.0000 29 H1 4.4405 3.8462 -0.0031 H 1 noname 0.0000 30 H2 5.7980 2.7811 -0.0445 H 1 noname 0.0000 31 H3 4.6418 4.1597 2.4697 H 1 noname 0.0000 32 H4 6.0434 3.0573 2.5121 H 1 noname 0.0000 33 H5 3.0951 2.1219 -1.0733 H 1 noname 0.0000 34 H6 4.4270 1.0183 -1.1236 H 1 noname 0.0000 35 H7 5.8859 5.6509 1.0065 H 1 noname 0.0000 36 H8 7.2842 4.5089 0.9878 H 1 noname 0.0000 37 H9 2.0273 1.6066 1.7515 H 1 noname 0.0000 38 H10 2.2682 3.2045 1.0855 H 1 noname 0.0000 39 H11 2.9847 2.7769 2.6337 H 1 noname 0.0000 40 H12 4.1952 0.2992 2.3657 H 1 noname 0.0000 41 H13 5.4235 0.3350 1.0669 H 1 noname 0.0000 42 H14 5.4263 1.5371 2.3778 H 1 noname 0.0000 43 H15 6.0877 5.8209 3.5056 H 1 noname 0.0000 44 H16 7.4824 4.7371 3.4913 H 1 noname 0.0000 45 H17 7.3350 7.4468 2.1421 H 1 noname 0.0000 46 H18 8.7442 6.3761 2.0836 H 1 noname 0.0000 47 H19 7.4323 7.5438 4.5729 H 1 noname 0.0000 48 H20 8.8232 6.4186 4.6233 H 1 noname 0.0000 49 H21 8.7011 9.0960 3.1732 H 1 noname 0.0000 50 H22 10.1080 8.0033 3.1526 H 1 noname 0.0000 51 H23 8.8650 9.2574 5.6261 H 1 noname 0.0000 52 H24 10.2476 8.1505 5.6434 H 1 noname 0.0000 53 H25 10.1372 10.8358 4.2114 H 1 noname 0.0000 54 H26 11.5283 9.7445 4.1859 H 1 noname 0.0000 55 H27 4.1027 -1.1672 0.3802 H 1 noname 0.0000 56 H28 0.9280 1.1535 -1.1819 H 1 noname 0.0000 57 H29 10.2964 10.9971 6.6768 H 1 noname 0.0000 58 H30 11.6741 9.8915 6.6920 H 1 noname 0.0000 59 H31 11.5748 12.5828 5.2642 H 1 noname 0.0000 60 H32 12.9617 11.4912 5.2416 H 1 noname 0.0000 61 H33 -0.5866 -0.6588 -0.7664 H 1 noname 0.0000 62 H34 11.7343 12.7465 7.7343 H 1 noname 0.0000 63 H35 13.1098 11.6418 7.7479 H 1 noname 0.0000 64 H36 13.0134 14.3351 6.3221 H 1 noname 0.0000 65 H37 14.3928 13.2110 6.3081 H 1 noname 0.0000 66 H38 3.6196 -3.1009 1.8211 H 1 noname 0.0000 67 H39 -0.9976 -2.9487 0.2259 H 1 noname 0.0000 68 H40 2.1275 -4.9428 2.2662 H 1 noname 0.0000 69 H41 -0.1726 -4.8737 1.4446 H 1 noname 0.0000 70 H42 14.7018 14.9777 8.0208 H 1 noname 0.0000 71 H43 13.1710 14.4979 8.7920 H 1 noname 0.0000 72 H44 14.5510 13.3738 8.7778 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 5 1 9 3 31 1 10 3 32 1 11 4 10 1 12 4 33 1 13 4 34 1 14 5 8 1 15 5 35 1 16 5 36 1 17 6 37 1 18 6 38 1 19 6 39 1 20 7 40 1 21 7 41 1 22 7 42 1 23 8 9 1 24 8 43 1 25 8 44 1 26 9 11 1 27 9 45 1 28 9 46 1 29 10 15 2 30 10 16 1 31 11 12 1 32 11 47 1 33 11 48 1 34 12 13 1 35 12 49 1 36 12 50 1 37 13 14 1 38 13 51 1 39 13 52 1 40 14 17 1 41 14 53 1 42 14 54 1 43 15 19 1 44 15 55 1 45 16 20 2 46 16 56 1 47 17 18 1 48 17 57 1 49 17 58 1 50 18 22 1 51 18 59 1 52 18 60 1 53 19 21 1 54 19 24 2 55 20 21 1 56 20 61 1 57 21 25 2 58 22 23 1 59 22 62 1 60 22 63 1 61 23 28 1 62 23 64 1 63 23 65 1 64 24 26 1 65 24 66 1 66 25 27 1 67 25 67 1 68 26 27 2 69 26 68 1 70 27 69 1 71 28 70 1 72 28 71 1 73 28 72 1 @SUBSTRUCTURE 1 noname 1