@MOLECULE 91865071 68 67 1 SMALL USER_CHARGES @ATOM 1 O1 10.0419 -4.7305 -2.3631 O.3 1 noname -0.2186 2 O2 4.9636 -7.7881 3.6259 O.3 1 noname -0.2186 3 O3 8.9653 -2.8280 -1.8208 O.2 1 noname -0.2555 4 O4 7.0033 -6.9673 3.1378 O.2 1 noname -0.2555 5 N1 5.8098 -4.6108 0.0376 N.3 1 noname -0.3022 6 C1 3.1982 -1.8682 -0.0160 C.3 1 noname -0.0521 7 C2 2.6240 -1.0274 -1.1580 C.3 1 noname -0.0532 8 C3 4.2401 -2.8407 -0.5726 C.3 1 noname -0.0404 9 C4 1.5822 -0.0549 -0.6014 C.3 1 noname -0.0533 10 C5 4.8143 -3.6815 0.5694 C.3 1 noname -0.0018 11 C6 1.0080 0.7859 -1.7434 C.3 1 noname -0.0530 12 C7 -0.0339 1.7584 -1.1868 C.3 1 noname -0.0498 13 C8 6.3585 -5.4143 1.1288 C.3 1 noname 0.0076 14 C9 6.8870 -3.8572 -0.6021 C.3 1 noname 0.0076 15 C10 -0.6081 2.5992 -2.3288 C.3 1 noname -0.0350 16 C11 7.9289 -4.8297 -1.1587 C.3 1 noname 0.0462 17 C12 5.2311 -6.2028 1.7983 C.3 1 noname 0.0462 18 C13 -1.4082 5.7092 -4.4506 C.3 1 noname -0.0498 19 C14 -1.0957 5.6976 -5.9483 C.3 1 noname -0.0530 20 C15 -1.5818 3.5081 -1.8086 C.2 1 noname -0.0885 21 C16 -1.9238 4.3326 -4.0265 C.3 1 noname -0.0350 22 C17 -0.5801 7.0743 -6.3723 C.3 1 noname -0.0535 23 C18 -2.2159 4.3434 -2.6267 C.2 1 noname -0.0885 24 C19 -0.2676 7.0627 -7.8700 C.3 1 noname -0.0561 25 C20 5.7791 -7.0052 2.8880 C.2 1 noname 0.1354 26 C21 9.0046 -4.0772 -1.7975 C.2 1 noname 0.1354 27 C22 0.2481 8.4394 -8.2941 C.3 1 noname -0.0654 28 H1 2.3951 -2.4300 0.4610 H 1 noname 0.0267 29 H2 3.6682 -1.2127 0.7172 H 1 noname 0.0267 30 H3 2.1541 -1.6829 -1.8911 H 1 noname 0.0266 31 H4 3.4271 -0.4656 -1.6349 H 1 noname 0.0266 32 H5 3.7701 -3.4962 -1.3057 H 1 noname 0.0279 33 H6 5.0432 -2.2789 -1.0495 H 1 noname 0.0279 34 H7 0.7790 -0.6167 -0.1245 H 1 noname 0.0266 35 H8 2.0521 0.6006 0.1318 H 1 noname 0.0266 36 H9 4.0111 -4.2433 1.0464 H 1 noname 0.0430 37 H10 5.2842 -3.0260 1.3026 H 1 noname 0.0430 38 H11 0.5380 0.1304 -2.4765 H 1 noname 0.0267 39 H12 1.8111 1.3477 -2.2203 H 1 noname 0.0267 40 H13 -0.8370 1.1966 -0.7099 H 1 noname 0.0270 41 H14 0.4361 2.4139 -0.4536 H 1 noname 0.0270 42 H15 6.8284 -4.7587 1.8620 H 1 noname 0.0436 43 H16 7.1007 -6.1070 0.7323 H 1 noname 0.0436 44 H17 6.4780 -3.2582 -1.4157 H 1 noname 0.0436 45 H18 7.3570 -3.2017 0.1310 H 1 noname 0.0436 46 H19 -1.0780 1.9437 -3.0620 H 1 noname 0.0309 47 H20 0.1951 3.1610 -2.8057 H 1 noname 0.0309 48 H21 7.4589 -5.4852 -1.8919 H 1 noname 0.0385 49 H22 4.4889 -5.5100 2.1948 H 1 noname 0.0385 50 H23 4.7612 -6.8583 1.0651 H 1 noname 0.0385 51 H24 8.3380 -5.4287 -0.3451 H 1 noname 0.0385 52 H25 -2.1692 6.4617 -4.2440 H 1 noname 0.0270 53 H26 -0.5024 5.9458 -3.8922 H 1 noname 0.0270 54 H27 -2.0014 5.4611 -6.5066 H 1 noname 0.0266 55 H28 -0.3346 4.9452 -6.1548 H 1 noname 0.0266 56 H29 -1.7841 3.5156 -0.8395 H 1 noname 0.0572 57 H30 -2.8295 4.0960 -4.5848 H 1 noname 0.0309 58 H31 -1.1627 3.5801 -4.2330 H 1 noname 0.0309 59 H32 -1.3411 7.8268 -6.1658 H 1 noname 0.0266 60 H33 0.3257 7.3109 -5.8140 H 1 noname 0.0266 61 H34 -2.8900 4.9726 -2.2665 H 1 noname 0.0572 62 H35 -1.1733 6.8262 -8.4284 H 1 noname 0.0264 63 H36 0.4935 6.3103 -8.0766 H 1 noname 0.0264 64 H37 0.4707 8.4311 -9.3611 H 1 noname 0.0230 65 H38 -0.5130 9.1919 -8.0876 H 1 noname 0.0230 66 H39 1.1538 8.6759 -7.7358 H 1 noname 0.0230 67 H40 10.5081 -4.3383 -3.1308 H 1 noname 0.2213 68 H41 5.3073 -8.6141 4.0260 H 1 noname 0.2213 @BOND 1 1 26 1 2 1 67 1 3 2 25 1 4 2 68 1 5 3 26 2 6 4 25 2 7 5 10 1 8 5 13 1 9 5 14 1 10 6 7 1 11 6 8 1 12 6 28 1 13 6 29 1 14 7 9 1 15 7 30 1 16 7 31 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 15 1 29 12 40 1 30 12 41 1 31 13 17 1 32 13 42 1 33 13 43 1 34 14 16 1 35 14 44 1 36 14 45 1 37 15 20 1 38 15 46 1 39 15 47 1 40 16 26 1 41 16 48 1 42 16 51 1 43 17 25 1 44 17 49 1 45 17 50 1 46 18 19 1 47 18 21 1 48 18 52 1 49 18 53 1 50 19 22 1 51 19 54 1 52 19 55 1 53 20 23 2 54 20 56 1 55 21 23 1 56 21 57 1 57 21 58 1 58 22 24 1 59 22 59 1 60 22 60 1 61 23 61 1 62 24 27 1 63 24 62 1 64 24 63 1 65 27 64 1 66 27 65 1 67 27 66 1 @SUBSTRUCTURE 1 noname 1