@MOLECULE 72941523 62 61 1 SMALL USER_CHARGES @ATOM 1 I1 2.6884 -1.5201 -0.3221 I 1 noname -0.0825 2 O1 -8.8572 2.6682 3.6518 O.3 1 noname -0.2073 3 O2 -7.8645 3.3499 1.7485 O.2 1 noname -0.2542 4 C1 1.4660 1.1812 -0.7763 C.3 1 noname -0.0414 5 C2 1.0119 -0.2776 -0.6958 C.3 1 noname 0.0110 6 C3 2.4800 1.3378 -1.9113 C.3 1 noname -0.0523 7 C4 -0.0021 -0.4342 0.4392 C.3 1 noname -0.0414 8 C5 2.9341 2.7967 -1.9917 C.3 1 noname -0.0532 9 C6 -1.2121 0.4625 0.1695 C.3 1 noname -0.0523 10 C7 3.9481 2.9533 -3.1268 C.3 1 noname -0.0533 11 C8 -2.2260 0.3059 1.3046 C.3 1 noname -0.0532 12 C9 4.4023 4.4121 -3.2072 C.3 1 noname -0.0533 13 C10 -3.4360 1.2026 1.0349 C.3 1 noname -0.0533 14 C11 5.4162 4.5687 -4.3423 C.3 1 noname -0.0533 15 C12 -4.4499 1.0460 2.1699 C.3 1 noname -0.0528 16 C13 5.8704 6.0275 -4.4227 C.3 1 noname -0.0535 17 C14 -5.6599 1.9427 1.9003 C.3 1 noname -0.0439 18 C15 6.8843 6.1842 -5.5577 C.3 1 noname -0.0561 19 C16 -6.6738 1.7861 3.0353 C.3 1 noname 0.0337 20 C17 7.3385 7.6430 -5.6382 C.3 1 noname -0.0654 21 C18 -7.8285 2.6417 2.7779 C.2 1 noname 0.1398 22 C19 -9.6304 3.8496 3.8027 C.3 1 noname 0.0536 23 C20 -10.7238 3.6136 4.8465 C.3 1 noname -0.0409 24 H1 0.6040 1.8201 -0.9684 H 1 noname 0.0277 25 H2 1.9293 1.4701 0.1672 H 1 noname 0.0277 26 H3 0.5486 -0.5665 -1.6392 H 1 noname 0.0413 27 H4 2.0167 1.0490 -2.8547 H 1 noname 0.0267 28 H5 3.3420 0.6990 -1.7192 H 1 noname 0.0267 29 H6 -0.3256 -1.4735 0.4965 H 1 noname 0.0277 30 H7 0.4612 -0.1454 1.3827 H 1 noname 0.0277 31 H8 2.0721 3.4355 -2.1839 H 1 noname 0.0266 32 H9 3.3974 3.0855 -1.0483 H 1 noname 0.0266 33 H10 -1.6753 0.1736 -0.7739 H 1 noname 0.0267 34 H11 -0.8885 1.5018 0.1122 H 1 noname 0.0267 35 H12 3.4848 2.6644 -4.0702 H 1 noname 0.0266 36 H13 4.8101 2.3144 -2.9346 H 1 noname 0.0266 37 H14 -2.5496 -0.7334 1.3619 H 1 noname 0.0266 38 H15 -1.7628 0.5947 2.2480 H 1 noname 0.0266 39 H16 3.5402 5.0509 -3.3993 H 1 noname 0.0266 40 H17 4.8655 4.7010 -2.2638 H 1 noname 0.0266 41 H18 -3.8992 0.9137 0.0915 H 1 noname 0.0266 42 H19 -3.1124 2.2419 0.9776 H 1 noname 0.0266 43 H20 4.9530 4.2799 -5.2857 H 1 noname 0.0266 44 H21 6.2782 3.9299 -4.1501 H 1 noname 0.0266 45 H22 -4.7735 0.0067 2.2272 H 1 noname 0.0267 46 H23 -3.9867 1.3348 3.1134 H 1 noname 0.0267 47 H24 5.0084 6.6664 -4.6148 H 1 noname 0.0266 48 H25 6.3336 6.3164 -3.4793 H 1 noname 0.0266 49 H26 -6.1231 1.6538 0.9568 H 1 noname 0.0272 50 H27 -5.3363 2.9820 1.8429 H 1 noname 0.0272 51 H28 6.4211 5.8953 -6.5012 H 1 noname 0.0264 52 H29 7.7463 5.5453 -5.3656 H 1 noname 0.0264 53 H30 -6.9974 0.7468 3.0926 H 1 noname 0.0372 54 H31 -6.2106 2.0749 3.9787 H 1 noname 0.0372 55 H32 8.0608 7.7546 -6.4468 H 1 noname 0.0230 56 H33 6.4765 8.2818 -5.8303 H 1 noname 0.0230 57 H34 7.8017 7.9319 -4.6948 H 1 noname 0.0230 58 H35 -10.0889 4.1081 2.8482 H 1 noname 0.0570 59 H36 -8.9864 4.6661 4.1294 H 1 noname 0.0570 60 H37 -11.3174 4.5204 4.9623 H 1 noname 0.0254 61 H38 -11.3679 2.7971 4.5198 H 1 noname 0.0254 62 H39 -10.2653 3.3551 5.8010 H 1 noname 0.0254 @BOND 1 1 5 1 2 2 21 1 3 2 22 1 4 3 21 2 5 4 5 1 6 4 6 1 7 4 24 1 8 4 25 1 9 5 7 1 10 5 26 1 11 6 8 1 12 6 27 1 13 6 28 1 14 7 9 1 15 7 29 1 16 7 30 1 17 8 10 1 18 8 31 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 12 1 24 10 35 1 25 10 36 1 26 11 13 1 27 11 37 1 28 11 38 1 29 12 14 1 30 12 39 1 31 12 40 1 32 13 15 1 33 13 41 1 34 13 42 1 35 14 16 1 36 14 43 1 37 14 44 1 38 15 17 1 39 15 45 1 40 15 46 1 41 16 18 1 42 16 47 1 43 16 48 1 44 17 19 1 45 17 49 1 46 17 50 1 47 18 20 1 48 18 51 1 49 18 52 1 50 19 21 1 51 19 53 1 52 19 54 1 53 20 55 1 54 20 56 1 55 20 57 1 56 22 23 1 57 22 58 1 58 22 59 1 59 23 60 1 60 23 61 1 61 23 62 1 @SUBSTRUCTURE 1 noname 1