@MOLECULE 76961498 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.7758 -8.4468 -1.6234 O.3 1 noname 0.0000 2 O2 7.1557 -3.9359 -0.1239 O.2 1 noname 0.0000 3 N1 1.9672 -7.1548 -1.2740 N.3 1 noname 0.0000 4 N2 5.0854 -4.0396 0.7342 N.3 1 noname 0.0000 5 C1 3.1103 0.5400 0.7848 C.3 1 noname 0.0000 6 C2 4.4855 0.0740 0.3026 C.3 1 noname 0.0000 7 C3 3.2874 -7.0055 -0.6639 C.3 1 noname 0.0000 8 C4 2.9859 2.0520 0.5872 C.3 1 noname 0.0000 9 C5 4.6099 -1.4380 0.5003 C.3 1 noname 0.0000 10 C6 3.5041 -5.5434 -0.2686 C.3 1 noname 0.0000 11 C7 1.6106 2.5180 1.0694 C.3 1 noname 0.0000 12 C8 5.9852 -1.9040 0.0181 C.3 1 noname 0.0000 13 C9 4.8857 -5.3871 0.3699 C.3 1 noname 0.0000 14 C10 1.4862 4.0300 0.8717 C.3 1 noname 0.0000 15 C11 1.8822 -6.3104 -2.4645 C.3 1 noname 0.0000 16 C12 0.9392 -6.7515 -0.3160 C.3 1 noname 0.0000 17 C13 6.1039 -3.3468 0.2067 C.2 1 noname 0.0000 18 C14 0.2009 4.4655 1.3224 C.2 1 noname 0.0000 19 C15 4.0786 8.6690 0.2926 C.3 1 noname 0.0000 20 C16 4.7354 8.7493 -1.0870 C.3 1 noname 0.0000 21 C17 2.5583 8.7463 0.1389 C.3 1 noname 0.0000 22 C18 -0.1302 5.7514 1.2458 C.2 1 noname 0.0000 23 C19 6.2557 8.6719 -0.9333 C.3 1 noname 0.0000 24 C20 0.7993 6.6985 0.7128 C.3 1 noname 0.0000 25 C21 1.9445 8.6713 1.4283 C.2 1 noname 0.0000 26 C22 1.0968 7.6845 1.7048 C.2 1 noname 0.0000 27 C23 6.9125 8.7522 -2.3128 C.3 1 noname 0.0000 28 H1 2.3336 0.0335 0.2118 H 1 noname 0.0000 29 H2 2.9959 0.3011 1.8422 H 1 noname 0.0000 30 H3 4.5999 0.3129 -0.7547 H 1 noname 0.0000 31 H4 5.2622 0.5805 0.8756 H 1 noname 0.0000 32 H5 3.3509 -7.6350 0.2236 H 1 noname 0.0000 33 H6 4.0539 -7.3061 -1.3782 H 1 noname 0.0000 34 H7 3.1003 2.2909 -0.4702 H 1 noname 0.0000 35 H8 3.7626 2.5585 1.1602 H 1 noname 0.0000 36 H9 3.8332 -1.9445 -0.0727 H 1 noname 0.0000 37 H10 4.4955 -1.6769 1.5576 H 1 noname 0.0000 38 H11 2.7376 -5.2427 0.4457 H 1 noname 0.0000 39 H12 3.4407 -4.9138 -1.1562 H 1 noname 0.0000 40 H13 0.8339 2.0115 0.4964 H 1 noname 0.0000 41 H14 1.4962 2.2791 2.1267 H 1 noname 0.0000 42 H15 6.0996 -1.6651 -1.0393 H 1 noname 0.0000 43 H16 6.7619 -1.3975 0.5911 H 1 noname 0.0000 44 H17 4.9491 -6.0166 1.2574 H 1 noname 0.0000 45 H18 5.6522 -5.6877 -0.3444 H 1 noname 0.0000 46 H19 1.6006 4.2689 -0.1856 H 1 noname 0.0000 47 H20 2.2629 4.5365 1.4447 H 1 noname 0.0000 48 H21 1.0935 -5.7099 -0.0344 H 1 noname 0.0000 49 H22 -0.0451 -6.8629 -0.7709 H 1 noname 0.0000 50 H23 1.0026 -7.3811 0.5715 H 1 noname 0.0000 51 H24 2.0365 -5.2688 -2.1829 H 1 noname 0.0000 52 H25 0.8979 -6.4217 -2.9194 H 1 noname 0.0000 53 H26 2.6487 -6.6111 -3.1788 H 1 noname 0.0000 54 H27 4.4854 -3.6142 1.3666 H 1 noname 0.0000 55 H28 -0.4426 3.8098 1.6914 H 1 noname 0.0000 56 H29 4.3482 7.7264 0.7690 H 1 noname 0.0000 57 H30 4.4243 9.4993 0.9084 H 1 noname 0.0000 58 H31 4.3898 7.9190 -1.7028 H 1 noname 0.0000 59 H32 4.4659 9.6918 -1.5634 H 1 noname 0.0000 60 H33 2.2127 7.9161 -0.4769 H 1 noname 0.0000 61 H34 2.2888 9.6889 -0.3376 H 1 noname 0.0000 62 H35 -1.0200 6.0529 1.5578 H 1 noname 0.0000 63 H36 6.5253 7.7294 -0.4568 H 1 noname 0.0000 64 H37 6.6014 9.5022 -0.3175 H 1 noname 0.0000 65 H38 0.3638 7.1824 -0.1614 H 1 noname 0.0000 66 H39 1.7164 6.1848 0.4245 H 1 noname 0.0000 67 H40 2.1505 9.3540 2.1150 H 1 noname 0.0000 68 H41 0.6718 7.6325 2.5974 H 1 noname 0.0000 69 H42 7.9956 8.6971 -2.2033 H 1 noname 0.0000 70 H43 6.5669 7.9219 -2.9286 H 1 noname 0.0000 71 H44 6.6430 9.6948 -2.7893 H 1 noname 0.0000 72 H45 1.8328 -9.0128 -0.8254 H 1 noname 0.0000 @BOND 1 1 3 1 2 1 72 1 3 2 17 2 4 3 7 1 5 3 15 1 6 3 16 1 7 4 13 1 8 4 17 1 9 4 54 1 10 5 6 1 11 5 8 1 12 5 28 1 13 5 29 1 14 6 9 1 15 6 30 1 16 6 31 1 17 7 10 1 18 7 32 1 19 7 33 1 20 8 11 1 21 8 34 1 22 8 35 1 23 9 12 1 24 9 36 1 25 9 37 1 26 10 13 1 27 10 38 1 28 10 39 1 29 11 14 1 30 11 40 1 31 11 41 1 32 12 17 1 33 12 42 1 34 12 43 1 35 13 44 1 36 13 45 1 37 14 18 1 38 14 46 1 39 14 47 1 40 15 51 1 41 15 52 1 42 15 53 1 43 16 48 1 44 16 49 1 45 16 50 1 46 18 22 2 47 18 55 1 48 19 20 1 49 19 21 1 50 19 56 1 51 19 57 1 52 20 23 1 53 20 58 1 54 20 59 1 55 21 25 1 56 21 60 1 57 21 61 1 58 22 24 1 59 22 62 1 60 23 27 1 61 23 63 1 62 23 64 1 63 24 26 1 64 24 65 1 65 24 66 1 66 25 26 2 67 25 67 1 68 26 68 1 69 27 69 1 70 27 70 1 71 27 71 1 @SUBSTRUCTURE 1 noname 1