@MOLECULE 76960539 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9127 3.9304 -4.3911 O.3 1 noname -0.2047 2 O2 -5.5493 1.9925 -3.5395 O.2 1 noname -0.2519 3 O3 -4.7397 2.4540 -8.3836 O.3 1 noname -0.3954 4 O4 -5.3284 6.5453 -6.8138 O.3 1 noname -0.3954 5 O5 -1.7915 3.9265 -7.2551 O.3 1 noname -0.3954 6 C1 -1.8659 4.6550 -1.1456 C.3 1 noname -0.0071 7 C2 -2.5875 4.0278 -2.4551 C.3 1 noname -0.0171 8 C3 -3.9051 3.1433 -2.1988 C.3 1 noname 0.0572 9 C4 -2.9620 5.3956 -0.1756 C.3 1 noname -0.0437 10 C5 -1.4655 3.4086 -3.3556 C.3 1 noname -0.0445 11 C6 -0.6703 5.5202 -1.5756 C.2 1 noname -0.0568 12 C7 -4.8493 3.8786 -1.1571 C.3 1 noname -0.0381 13 C8 -4.2066 4.5246 0.0952 C.3 1 noname -0.0514 14 C9 -0.5174 4.5529 -3.8527 C.3 1 noname -0.0276 15 C10 -1.1679 3.5509 -0.2597 C.3 1 noname -0.0555 16 C11 -0.1072 5.5067 -2.8189 C.2 1 noname -0.0556 17 C12 -3.5457 1.6593 -1.7858 C.3 1 noname -0.0499 18 C13 -0.0433 6.3766 -0.5570 C.3 1 noname -0.0271 19 C14 -4.7897 2.9850 -3.4171 C.2 1 noname 0.1434 20 C15 0.4488 7.7082 -1.1490 C.3 1 noname -0.0276 21 C16 0.8949 6.4180 -3.1501 C.2 1 noname -0.0590 22 C17 1.1965 7.4988 -2.3915 C.2 1 noname -0.0637 23 C18 2.2717 8.4371 -2.7673 C.3 1 noname -0.0256 24 C19 -5.3679 3.7053 -5.7433 C.3 1 noname 0.0686 25 C20 -4.2801 4.2593 -6.7348 C.3 1 noname 0.0636 26 C21 3.6245 7.9006 -2.2203 C.3 1 noname -0.0590 27 C22 2.0145 9.9234 -2.3548 C.3 1 noname -0.0590 28 C23 -4.6329 3.8626 -8.1956 C.3 1 noname 0.0555 29 C24 -4.1498 5.8153 -6.5275 C.3 1 noname 0.0555 30 C25 -2.8993 3.6220 -6.4145 C.3 1 noname 0.0555 31 H1 -2.9677 4.9181 -2.9897 H 1 noname 0.0322 32 H2 -3.2778 6.3201 -0.6644 H 1 noname 0.0275 33 H3 -2.5639 5.6814 0.8009 H 1 noname 0.0275 34 H4 -1.8600 2.7523 -4.1276 H 1 noname 0.0273 35 H5 -0.8424 2.7102 -2.8177 H 1 noname 0.0273 36 H6 -5.5876 3.1640 -0.7900 H 1 noname 0.0277 37 H7 -5.4391 4.6737 -1.6416 H 1 noname 0.0277 38 H8 -4.9567 5.1702 0.5667 H 1 noname 0.0267 39 H9 -3.9624 3.7528 0.8255 H 1 noname 0.0267 40 H10 -0.9666 5.1456 -4.6524 H 1 noname 0.0316 41 H11 0.3727 4.0773 -4.2793 H 1 noname 0.0316 42 H12 -0.5388 3.9690 0.5202 H 1 noname 0.0239 43 H13 -1.8801 2.9161 0.2496 H 1 noname 0.0239 44 H14 -0.5076 2.9009 -0.8187 H 1 noname 0.0239 45 H15 -4.4377 1.0521 -1.6366 H 1 noname 0.0241 46 H16 -2.9765 1.1712 -2.5789 H 1 noname 0.0241 47 H17 -2.9916 1.5443 -0.8687 H 1 noname 0.0241 48 H18 -0.6888 6.6474 0.2841 H 1 noname 0.0316 49 H19 0.8162 5.8360 -0.1260 H 1 noname 0.0316 50 H20 -0.4130 8.3593 -1.3391 H 1 noname 0.0316 51 H21 1.0563 8.1399 -0.3503 H 1 noname 0.0316 52 H22 1.4287 6.2804 -3.9806 H 1 noname 0.0625 53 H23 2.3537 8.4586 -3.8604 H 1 noname 0.0343 54 H24 -6.3565 4.1642 -5.8741 H 1 noname 0.0581 55 H25 -5.5115 2.6349 -5.9187 H 1 noname 0.0581 56 H26 4.4410 8.5451 -2.5412 H 1 noname 0.0236 57 H27 3.6102 7.8661 -1.1311 H 1 noname 0.0236 58 H28 3.8323 6.8918 -2.5916 H 1 noname 0.0236 59 H29 2.7832 10.5763 -2.7726 H 1 noname 0.0236 60 H30 1.0496 10.2526 -2.7406 H 1 noname 0.0236 61 H31 2.0100 10.0396 -1.2687 H 1 noname 0.0236 62 H32 -5.5773 4.3098 -8.4968 H 1 noname 0.0571 63 H33 -3.8569 4.2159 -8.8715 H 1 noname 0.0571 64 H34 -3.8923 6.0616 -5.4902 H 1 noname 0.0571 65 H35 -3.3405 6.2225 -7.1315 H 1 noname 0.0571 66 H36 -2.9491 2.5346 -6.2970 H 1 noname 0.0571 67 H37 -2.6481 4.0815 -5.5032 H 1 noname 0.0571 68 H38 -0.9959 3.4552 -6.9306 H 1 noname 0.2100 69 H39 -5.1666 7.4998 -6.6613 H 1 noname 0.2100 70 H40 -4.9627 2.2653 -9.3191 H 1 noname 0.2100 @BOND 1 1 19 1 2 1 24 1 3 2 19 2 4 3 28 1 5 3 70 1 6 4 29 1 7 4 69 1 8 5 30 1 9 5 68 1 10 6 7 1 11 6 9 1 12 6 11 1 13 6 15 1 14 7 8 1 15 7 10 1 16 7 31 1 17 8 12 1 18 8 17 1 19 8 19 1 20 9 13 1 21 9 32 1 22 9 33 1 23 10 14 1 24 10 34 1 25 10 35 1 26 11 16 2 27 11 18 1 28 12 13 1 29 12 36 1 30 12 37 1 31 13 38 1 32 13 39 1 33 14 16 1 34 14 40 1 35 14 41 1 36 15 42 1 37 15 43 1 38 15 44 1 39 16 21 1 40 17 45 1 41 17 46 1 42 17 47 1 43 18 20 1 44 18 48 1 45 18 49 1 46 20 22 1 47 20 50 1 48 20 51 1 49 21 22 2 50 21 52 1 51 22 23 1 52 23 26 1 53 23 27 1 54 23 53 1 55 24 25 1 56 24 54 1 57 24 55 1 58 25 28 1 59 25 29 1 60 25 30 1 61 26 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 27 61 1 67 28 62 1 68 28 63 1 69 29 64 1 70 29 65 1 71 30 66 1 72 30 67 1 @SUBSTRUCTURE 1 noname 1