@MOLECULE 76966307 68 67 1 SMALL USER_CHARGES @ATOM 1 O1 7.0345 -4.2522 -0.1499 O.2 1 noname -0.2961 2 O2 3.3442 -4.0245 -2.2597 O.3 1 noname -0.2138 3 O3 2.2392 -5.6507 -1.1612 O.2 1 noname -0.2494 4 O4 6.0296 -8.1159 3.2044 O.3 1 noname -0.2189 5 O5 3.9686 -8.2321 2.3036 O.2 1 noname -0.2559 6 N1 4.8395 -4.0999 0.2886 N.3 1 noname -0.0713 7 C1 3.6770 0.6728 1.1527 C.3 1 noname -0.0533 8 C2 5.0286 0.0426 0.8104 C.3 1 noname -0.0528 9 C3 3.8474 2.1836 1.3237 C.3 1 noname -0.0530 10 C4 4.8582 -1.4682 0.6394 C.3 1 noname -0.0450 11 C5 2.4959 2.8138 1.6660 C.3 1 noname -0.0498 12 C6 6.2097 -2.0984 0.2972 C.3 1 noname 0.0212 13 C7 2.6663 4.3246 1.8370 C.3 1 noname -0.0350 14 C8 6.0472 -3.5401 0.1340 C.2 1 noname 0.0407 15 C9 4.5052 -5.2651 -0.4316 C.3 1 noname 0.1004 16 C10 4.1928 -6.3421 0.5032 C.3 1 noname -0.0184 17 C11 1.4030 4.9136 2.1569 C.2 1 noname -0.0870 18 C12 6.0462 8.3288 2.8945 C.3 1 noname -0.0498 19 C13 6.9889 8.5630 1.7124 C.3 1 noname -0.0532 20 C14 4.6284 8.7550 2.5085 C.3 1 noname -0.0350 21 C15 5.4108 -6.6203 1.3863 C.3 1 noname 0.0355 22 C16 1.3114 6.2261 2.3511 C.2 1 noname -0.0859 23 C17 8.4067 8.1367 2.0985 C.3 1 noname -0.0561 24 C18 2.4760 7.0484 2.2400 C.3 1 noname -0.0169 25 C19 3.2872 -4.9869 -1.3147 C.2 1 noname 0.1440 26 C20 3.7474 8.5361 3.6133 C.2 1 noname -0.0870 27 C21 2.7102 7.7137 3.4840 C.2 1 noname -0.0859 28 C22 9.3494 8.3709 0.9163 C.3 1 noname -0.0654 29 C23 5.0984 -7.6974 2.3211 C.2 1 noname 0.1348 30 H1 2.9699 0.4758 0.3470 H 1 noname 0.0266 31 H2 3.3000 0.2423 2.0804 H 1 noname 0.0266 32 H3 5.4057 0.4731 -0.1173 H 1 noname 0.0267 33 H4 5.7358 0.2396 1.6162 H 1 noname 0.0267 34 H5 4.2245 2.6140 0.3960 H 1 noname 0.0267 35 H6 4.5546 2.3806 2.1294 H 1 noname 0.0267 36 H7 4.1510 -1.6652 -0.1663 H 1 noname 0.0271 37 H8 4.4811 -1.8986 1.5671 H 1 noname 0.0271 38 H9 1.7887 2.6168 0.8602 H 1 noname 0.0270 39 H10 2.1188 2.3833 2.5937 H 1 noname 0.0270 40 H11 6.5868 -1.6679 -0.6305 H 1 noname 0.0361 41 H12 6.9169 -1.9014 1.1029 H 1 noname 0.0361 42 H13 3.0433 4.7550 0.9093 H 1 noname 0.0309 43 H14 3.3734 4.5216 2.6427 H 1 noname 0.0309 44 H15 5.3478 -5.5599 -1.0572 H 1 noname 0.0578 45 H16 4.1954 -3.7035 0.8959 H 1 noname 0.1318 46 H17 3.3502 -6.0473 1.1287 H 1 noname 0.0293 47 H18 3.9343 -7.2429 -0.0536 H 1 noname 0.0293 48 H19 0.5967 4.3443 2.2338 H 1 noname 0.0572 49 H20 6.0487 7.2709 3.1572 H 1 noname 0.0270 50 H21 6.3822 8.9161 3.7491 H 1 noname 0.0270 51 H22 6.6529 7.9757 0.8579 H 1 noname 0.0266 52 H23 6.9864 9.6209 1.4498 H 1 noname 0.0266 53 H24 4.2924 8.1677 1.6539 H 1 noname 0.0309 54 H25 4.6259 9.8129 2.2458 H 1 noname 0.0309 55 H26 5.6693 -5.7196 1.9430 H 1 noname 0.0373 56 H27 6.2534 -6.9151 0.7608 H 1 noname 0.0373 57 H28 0.4369 6.6338 2.5725 H 1 noname 0.0575 58 H29 8.4092 7.0788 2.3611 H 1 noname 0.0264 59 H30 8.7427 8.7240 2.9530 H 1 noname 0.0264 60 H31 2.3244 7.7890 1.4548 H 1 noname 0.0353 61 H32 3.3370 6.4274 1.9925 H 1 noname 0.0353 62 H33 3.9095 8.9968 4.4745 H 1 noname 0.0572 63 H34 2.1002 7.5622 4.2489 H 1 noname 0.0575 64 H35 10.3594 8.0672 1.1914 H 1 noname 0.0230 65 H36 9.0134 7.7836 0.0618 H 1 noname 0.0230 66 H37 9.3469 9.4288 0.6537 H 1 noname 0.0230 67 H38 2.5321 -3.5384 -2.5137 H 1 noname 0.2213 68 H39 5.7540 -8.4773 4.0726 H 1 noname 0.2213 @BOND 1 1 14 2 2 2 25 1 3 2 67 1 4 3 25 2 5 4 29 1 6 4 68 1 7 5 29 2 8 6 14 1 9 15 6 1 10 6 45 1 11 7 8 1 12 7 9 1 13 7 30 1 14 7 31 1 15 8 10 1 16 8 32 1 17 8 33 1 18 9 11 1 19 9 34 1 20 9 35 1 21 10 12 1 22 10 36 1 23 10 37 1 24 11 13 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 40 1 29 12 41 1 30 13 17 1 31 13 42 1 32 13 43 1 33 15 16 1 34 15 25 1 35 15 44 1 36 16 21 1 37 16 46 1 38 16 47 1 39 17 22 2 40 17 48 1 41 18 19 1 42 18 20 1 43 18 49 1 44 18 50 1 45 19 23 1 46 19 51 1 47 19 52 1 48 20 26 1 49 20 53 1 50 20 54 1 51 21 29 1 52 21 55 1 53 21 56 1 54 22 24 1 55 22 57 1 56 23 28 1 57 23 58 1 58 23 59 1 59 24 27 1 60 24 60 1 61 24 61 1 62 26 27 2 63 26 62 1 64 27 63 1 65 28 64 1 66 28 65 1 67 28 66 1 @SUBSTRUCTURE 1 noname 1