@MOLECULE 117587610 81 82 1 SMALL USER_CHARGES @ATOM 1 O1 -22.5731 0.2624 -5.3672 O.3 1 noname -0.2462 2 O2 -13.9133 -5.0722 0.2451 O.3 1 noname -0.2458 3 O3 -22.8048 2.1395 -7.4109 O.3 1 noname -0.3874 4 O4 -11.8259 -5.7175 1.9984 O.3 1 noname -0.3874 5 O5 -21.5868 4.6567 -7.0883 O.3 1 noname -0.3878 6 O6 -10.9018 -3.7259 3.8267 O.3 1 noname -0.3878 7 O7 -18.8561 3.9512 -8.0111 O.3 1 noname -0.3934 8 O8 -12.9601 -4.0718 5.9169 O.3 1 noname -0.3934 9 O9 -17.3143 3.0861 -4.4229 O.2 1 noname -0.2975 10 O10 -18.5851 -1.8996 -3.0824 O.2 1 noname -0.2870 11 O11 -24.8115 -1.0669 -4.6639 O.3 1 noname -0.2093 12 O12 -16.6986 -2.0209 4.4952 O.2 1 noname -0.2975 13 O13 -23.5957 -2.6018 -3.6245 O.2 1 noname -0.2461 14 O14 -11.8835 -5.2496 -1.7454 O.3 1 noname -0.2093 15 O15 -13.3283 -4.1434 -3.0316 O.2 1 noname -0.2460 16 N1 -19.1566 1.8792 -4.7736 N.3 1 noname -0.0760 17 N2 -19.4788 0.0747 -2.7252 N.3 1 noname -0.0622 18 N3 -15.5067 -2.9696 2.8858 N.3 1 noname -0.0756 19 N4 -16.2798 -1.7119 0.1758 N.2 1 noname -0.2489 20 N5 -17.8689 -0.7931 -1.2148 N.3 1 noname 0.0385 21 N6 -17.3221 -3.0359 -1.3631 N.3 1 noname -0.1265 22 C1 -20.4692 1.3040 -4.5175 C.3 1 noname 0.0629 23 C2 -21.4082 1.0651 -5.7463 C.3 1 noname 0.1105 24 C3 -20.2025 -0.0853 -3.9465 C.3 1 noname 0.0550 25 C4 -14.6354 -3.0560 1.7475 C.3 1 noname 0.0696 26 C5 -13.9230 -4.4966 1.6048 C.3 1 noname 0.1111 27 C6 -21.9543 2.4020 -6.3007 C.3 1 noname 0.1105 28 C7 -15.4725 -2.8200 0.4859 C.3 1 noname 0.0923 29 C8 -12.4512 -4.4297 2.1046 C.3 1 noname 0.1105 30 C9 -20.8986 3.4818 -6.6882 C.3 1 noname 0.1056 31 C10 -21.3759 -0.9029 -3.7042 C.2 1 noname 0.0330 32 C11 -12.2911 -3.8512 3.5463 C.3 1 noname 0.1056 33 C12 -22.4775 -0.7446 -4.4603 C.2 1 noname 0.0627 34 C13 -14.4929 -3.0784 -0.6608 C.2 1 noname 0.0376 35 C14 -13.7792 -4.2330 -0.8057 C.2 1 noname 0.0648 36 C15 -19.8941 3.0126 -7.7762 C.3 1 noname 0.0718 37 C16 -13.0566 -4.6588 4.6310 C.3 1 noname 0.0718 38 C17 -18.4080 2.6995 -3.9428 C.2 1 noname 0.0377 39 C18 -18.6327 -0.8887 -2.3424 C.2 1 noname -0.0057 40 C19 -17.1572 -1.8251 -0.7790 C.2 1 noname -0.0939 41 C20 -15.8541 -1.8442 3.5862 C.2 1 noname 0.0379 42 C21 -23.6131 -1.5119 -4.2439 C.2 1 noname 0.1188 43 C22 -12.9984 -4.5216 -1.8861 C.2 1 noname 0.1193 44 C23 -18.7521 3.1460 -2.5472 C.3 1 noname 0.0095 45 C24 -15.3527 -0.4608 3.3747 C.3 1 noname 0.0095 46 H1 -21.0332 1.8847 -3.7953 H 1 noname 0.0517 47 H2 -20.8783 0.5033 -6.5269 H 1 noname 0.0654 48 H3 -19.6213 -0.6116 -4.7280 H 1 noname 0.0533 49 H4 -13.8704 -2.2778 1.7987 H 1 noname 0.0523 50 H5 -14.4676 -5.2485 2.1888 H 1 noname 0.0654 51 H6 -22.5833 2.7983 -5.5032 H 1 noname 0.0656 52 H7 -16.1801 -3.6629 0.6104 H 1 noname 0.0615 53 H8 -11.9118 -3.7687 1.4174 H 1 noname 0.0656 54 H9 -20.3474 3.7845 -5.8004 H 1 noname 0.0652 55 H10 -21.3439 -1.5831 -2.9713 H 1 noname 0.0622 56 H11 -18.7251 1.5956 -5.6063 H 1 noname 0.1314 57 H12 -12.6592 -2.8221 3.5831 H 1 noname 0.0652 58 H13 -19.6264 0.8887 -2.2173 H 1 noname 0.1331 59 H14 -14.3567 -2.3632 -1.3329 H 1 noname 0.0628 60 H15 -15.9450 -3.7888 3.1622 H 1 noname 0.1315 61 H16 -19.4074 2.0869 -7.4680 H 1 noname 0.0591 62 H17 -20.4058 2.8441 -8.7231 H 1 noname 0.0591 63 H18 -23.1500 3.0212 -7.6434 H 1 noname 0.2106 64 H19 -14.1185 -4.6846 4.3900 H 1 noname 0.0591 65 H20 -12.6824 -5.6795 4.6924 H 1 noname 0.0591 66 H21 -11.9766 -5.9808 1.0659 H 1 noname 0.2106 67 H22 -22.0053 4.9748 -6.2578 H 1 noname 0.2106 68 H23 -17.8274 0.0492 -0.7375 H 1 noname 0.1410 69 H24 -10.6085 -3.0415 3.1818 H 1 noname 0.2106 70 H25 -18.7297 4.2540 -2.4902 H 1 noname 0.0324 71 H26 -19.7176 2.8108 -2.1950 H 1 noname 0.0324 72 H27 -18.0073 2.7242 -1.8466 H 1 noname 0.0324 73 H28 -14.7948 -0.1438 4.2736 H 1 noname 0.0324 74 H29 -16.2138 0.2174 3.2424 H 1 noname 0.0324 75 H30 -14.7041 -0.3725 2.4968 H 1 noname 0.0324 76 H31 -18.2558 3.4713 -8.6238 H 1 noname 0.2101 77 H32 -13.5788 -4.6125 6.4533 H 1 noname 0.2101 78 H33 -16.6468 -3.7112 -1.2890 H 1 noname 0.1267 79 H34 -18.1798 -3.4065 -1.1026 H 1 noname 0.1267 80 H35 -25.6206 -1.5197 -4.3806 H 1 noname 0.2217 81 H36 -11.3813 -5.5252 -2.5261 H 1 noname 0.2217 @BOND 1 1 23 1 2 1 33 1 3 2 26 1 4 2 35 1 5 27 3 1 6 3 63 1 7 29 4 1 8 4 66 1 9 30 5 1 10 5 67 1 11 32 6 1 12 6 69 1 13 7 36 1 14 7 76 1 15 8 37 1 16 8 77 1 17 9 38 2 18 10 39 2 19 11 42 1 20 11 80 1 21 12 41 2 22 13 42 2 23 14 43 1 24 14 81 1 25 15 43 2 26 22 16 1 27 16 38 1 28 16 56 1 29 24 17 1 30 17 39 1 31 17 58 1 32 25 18 1 33 18 41 1 34 18 60 1 35 28 19 1 36 19 40 2 37 20 39 1 38 20 40 1 39 20 68 1 40 21 40 1 41 21 78 1 42 21 79 1 43 22 23 1 44 22 24 1 45 22 46 1 46 23 27 1 47 23 47 1 48 24 31 1 49 24 48 1 50 25 26 1 51 25 28 1 52 25 49 1 53 26 29 1 54 26 50 1 55 27 30 1 56 27 51 1 57 28 34 1 58 28 52 1 59 29 32 1 60 29 53 1 61 30 36 1 62 30 54 1 63 31 33 2 64 31 55 1 65 32 37 1 66 32 57 1 67 33 42 1 68 34 35 2 69 34 59 1 70 35 43 1 71 36 61 1 72 36 62 1 73 37 64 1 74 37 65 1 75 38 44 1 76 41 45 1 77 44 70 1 78 44 71 1 79 44 72 1 80 45 73 1 81 45 74 1 82 45 75 1 @SUBSTRUCTURE 1 noname 1