@MOLECULE 119026032 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.1505 -0.6116 -2.5997 O.2 1 noname -0.2739 2 N1 -1.7869 -0.0198 2.6080 N.3 1 noname -0.3027 3 N2 -0.6166 -1.3857 -1.2280 N.3 1 noname -0.1274 4 C1 -0.1399 -0.7177 0.0666 C.3 1 noname 0.0605 5 C2 -0.3318 -1.7252 1.2756 C.3 1 noname -0.0167 6 C3 -1.0660 0.5586 0.1927 C.3 1 noname -0.0167 7 C4 -0.8119 -1.1637 2.6542 C.3 1 noname 0.0003 8 C5 -1.4311 1.0531 1.6304 C.3 1 noname 0.0003 9 C6 1.3363 -0.2650 0.1504 C.2 1 noname -0.0456 10 C7 -3.2490 -0.3100 2.6303 C.3 1 noname 0.0023 11 C8 -1.8073 -2.1707 -1.2622 C.2 1 noname -0.0203 12 C9 0.0540 -1.1988 -2.4917 C.2 1 noname 0.1352 13 C10 2.3487 -1.1688 -0.2635 C.2 1 noname -0.0511 14 C11 1.8128 1.0227 0.5711 C.2 1 noname -0.0511 15 C12 -3.8433 -0.8542 3.9529 C.3 1 noname 0.0131 16 C13 -0.3986 -1.4835 -3.8944 C.3 1 noname 0.0190 17 C14 3.6335 -0.7200 -0.6170 C.2 1 noname -0.0589 18 C15 3.1257 1.4542 0.3040 C.2 1 noname -0.0589 19 C16 -1.9369 -3.2935 -2.1156 C.2 1 noname -0.0339 20 C17 -2.9661 -1.8610 -0.5199 C.2 1 noname -0.0339 21 C18 -5.3210 -0.7868 4.1777 C.2 1 noname -0.0570 22 C19 4.0144 0.6060 -0.3692 C.2 1 noname -0.0612 23 C20 -1.7582 -0.8818 -4.3186 C.3 1 noname -0.0571 24 C21 -3.2142 -3.7784 -2.4846 C.2 1 noname -0.0537 25 C22 -4.1653 -2.5891 -0.6041 C.2 1 noname -0.0537 26 C23 -5.8658 -1.5503 5.2426 C.2 1 noname -0.0637 27 C24 -6.2133 0.0193 3.4192 C.2 1 noname -0.0637 28 C25 -4.3356 -3.4916 -1.6759 C.2 1 noname -0.0607 29 C26 -7.2419 -1.5004 5.5460 C.2 1 noname -0.0630 30 C27 -7.5871 0.0694 3.7240 C.2 1 noname -0.0630 31 C28 -8.1021 -0.6869 4.7897 C.2 1 noname -0.0684 32 H1 -1.9797 0.4027 -0.3808 H 1 noname 0.0302 33 H2 -0.5844 1.3808 -0.3367 H 1 noname 0.0302 34 H3 -0.9856 -2.5414 0.9681 H 1 noname 0.0302 35 H4 0.6191 -2.2329 1.4377 H 1 noname 0.0302 36 H5 -2.2458 1.7748 1.5704 H 1 noname 0.0431 37 H6 -0.5050 1.4932 2.0004 H 1 noname 0.0431 38 H7 -1.2307 -1.9742 3.2507 H 1 noname 0.0431 39 H8 0.0960 -0.7500 3.0932 H 1 noname 0.0431 40 H9 -3.8005 0.5784 2.3225 H 1 noname 0.0434 41 H10 -3.4602 -1.0537 1.8618 H 1 noname 0.0434 42 H11 2.1182 -2.1499 -0.4000 H 1 noname 0.0626 43 H12 1.2175 1.6869 1.0632 H 1 noname 0.0626 44 H13 -3.4975 -1.8753 4.1136 H 1 noname 0.0329 45 H14 -3.4165 -0.2921 4.7836 H 1 noname 0.0329 46 H15 -0.4102 -2.5607 -4.0608 H 1 noname 0.0358 47 H16 0.3707 -1.0953 -4.5619 H 1 noname 0.0358 48 H17 4.2823 -1.3525 -1.0823 H 1 noname 0.0622 49 H18 3.4373 2.3879 0.5797 H 1 noname 0.0622 50 H19 -1.0815 -3.7025 -2.5261 H 1 noname 0.0639 51 H20 -2.9882 -1.0385 0.0298 H 1 noname 0.0639 52 H21 4.9392 0.9437 -0.6618 H 1 noname 0.0622 53 H22 -1.9718 -1.1586 -5.3510 H 1 noname 0.0235 54 H23 -2.5444 -1.2668 -3.6692 H 1 noname 0.0235 55 H24 -1.7170 0.2042 -4.2347 H 1 noname 0.0235 56 H25 -3.3166 -4.3372 -3.3303 H 1 noname 0.0623 57 H26 -4.9508 -2.3387 0.0109 H 1 noname 0.0623 58 H27 -5.2712 -2.1546 5.8189 H 1 noname 0.0625 59 H28 -5.8811 0.5925 2.6401 H 1 noname 0.0625 60 H29 -5.2754 -3.8778 -1.8830 H 1 noname 0.0622 61 H30 -7.6192 -2.0531 6.3202 H 1 noname 0.0622 62 H31 -8.2123 0.6618 3.1722 H 1 noname 0.0622 63 H32 -9.0994 -0.6439 5.0146 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 7 1 3 2 8 1 4 2 10 1 5 3 4 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 6 1 10 4 9 1 11 5 7 1 12 5 34 1 13 5 35 1 14 6 8 1 15 6 32 1 16 6 33 1 17 7 38 1 18 7 39 1 19 8 36 1 20 8 37 1 21 9 13 2 22 9 14 1 23 10 15 1 24 10 40 1 25 10 41 1 26 11 19 2 27 11 20 1 28 12 16 1 29 13 17 1 30 13 42 1 31 14 18 2 32 14 43 1 33 15 21 1 34 15 44 1 35 15 45 1 36 16 23 1 37 16 46 1 38 16 47 1 39 17 22 2 40 17 48 1 41 18 22 1 42 18 49 1 43 19 24 1 44 19 50 1 45 20 25 2 46 20 51 1 47 21 26 2 48 21 27 1 49 22 52 1 50 23 53 1 51 23 54 1 52 23 55 1 53 24 28 2 54 24 56 1 55 25 28 1 56 25 57 1 57 26 29 1 58 26 58 1 59 27 30 2 60 27 59 1 61 28 60 1 62 29 31 2 63 29 61 1 64 30 31 1 65 30 62 1 66 31 63 1 @SUBSTRUCTURE 1 noname 1