@MOLECULE 50306629 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 0.1292 -3.1695 -2.5392 O.2 1 noname -0.2749 2 C1 1.1162 -2.8667 -1.8345 C.2 1 noname 0.0375 3 N1 1.3689 -3.5467 -0.7079 N.3 1 noname -0.1344 4 N2 1.9215 -1.8621 -2.2056 N.3 1 noname -0.0607 5 C2 2.4270 -3.2221 0.0476 C.2 1 noname -0.0033 6 C3 1.4026 -0.7785 -2.9437 C.3 1 noname -0.0076 7 C4 2.3529 -3.4418 1.4604 C.2 1 noname -0.0222 8 C5 3.5845 -2.6696 -0.5942 C.2 1 noname -0.0222 9 C6 3.4791 -3.0949 2.2616 C.2 1 noname -0.0118 10 C7 4.7071 -2.3260 0.2196 C.2 1 noname -0.0118 11 C8 4.6676 -2.5339 1.6521 C.2 1 noname -0.0184 12 C9 5.7853 -2.1889 2.4766 C.2 1 noname 0.0746 13 N3 5.7446 -2.2933 3.8425 N.2 1 noname -0.2583 14 N4 6.9324 -1.7248 1.9272 N.2 1 noname -0.2427 15 C10 6.7704 -1.9400 4.6952 C.2 1 noname 0.0577 16 C11 7.9918 -1.4028 2.6985 C.2 1 noname 0.1132 17 N5 6.5663 -1.9654 6.0629 N.3 1 noname -0.0864 18 C12 7.9537 -1.4917 4.0688 C.2 1 noname -0.0166 19 N6 9.1774 -0.9036 2.3559 N.3 1 noname 0.0477 20 C13 5.2256 -1.5909 6.5382 C.3 1 noname 0.0310 21 C14 7.6770 -2.2795 6.9726 C.3 1 noname 0.0310 22 C15 9.1893 -1.0305 4.5154 C.2 1 noname 0.0335 23 N7 9.8927 -0.6949 3.4276 N.2 1 noname -0.2884 24 C16 9.4858 -0.5335 1.0140 C.3 1 noname -0.0056 25 C17 5.2415 -1.1182 8.0298 C.3 1 noname 0.0713 26 C18 7.4646 -1.6460 8.3908 C.3 1 noname 0.0713 27 C19 10.9610 -0.8825 0.5868 C.3 1 noname -0.0300 28 C20 8.9837 0.9526 0.8628 C.3 1 noname -0.0300 29 O2 6.5379 -0.5319 8.3025 O.3 1 noname -0.3721 30 C21 5.2060 -2.3127 9.0012 C.3 1 noname -0.0229 31 C22 6.6918 -2.6209 9.2910 C.3 1 noname -0.0229 32 C23 11.6823 0.2286 -0.2257 C.3 1 noname -0.0252 33 C24 10.1136 1.9938 1.0806 C.3 1 noname -0.0252 34 C25 11.4026 1.6959 0.2488 C.3 1 noname 0.0543 35 O3 12.5381 2.1942 0.9407 O.3 1 noname -0.3930 36 H1 0.7619 -4.3040 -0.4281 H 1 noname 0.1384 37 H2 2.8932 -1.9200 -1.9363 H 1 noname 0.1320 38 H3 1.0366 -0.0141 -2.2583 H 1 noname 0.0397 39 H4 2.1878 -0.3575 -3.5718 H 1 noname 0.0397 40 H5 0.5824 -1.1263 -3.5718 H 1 noname 0.0397 41 H6 1.4576 -3.8645 1.9164 H 1 noname 0.0639 42 H7 3.6105 -2.5147 -1.6728 H 1 noname 0.0639 43 H8 3.4317 -3.2584 3.3383 H 1 noname 0.0630 44 H9 5.5946 -1.9050 -0.2528 H 1 noname 0.0630 45 H10 4.9379 -0.7341 5.9288 H 1 noname 0.0462 46 H11 4.6424 -2.5108 6.4950 H 1 noname 0.0462 47 H12 7.6491 -3.3627 7.0911 H 1 noname 0.0462 48 H13 8.5508 -1.8021 6.5290 H 1 noname 0.0462 49 H14 9.5455 -0.9464 5.5421 H 1 noname 0.0865 50 H15 8.9152 -1.1917 0.3587 H 1 noname 0.0527 51 H16 4.4276 -0.4115 8.1917 H 1 noname 0.0616 52 H17 8.4292 -1.3254 8.7841 H 1 noname 0.0616 53 H18 11.5263 -0.9758 1.5141 H 1 noname 0.0287 54 H19 10.8826 -1.7321 -0.0915 H 1 noname 0.0287 55 H20 8.6715 1.0669 -0.1753 H 1 noname 0.0287 56 H21 8.2685 1.1183 1.6684 H 1 noname 0.0287 57 H22 4.7476 -1.9729 9.9299 H 1 noname 0.0294 58 H23 4.7861 -3.1644 8.4659 H 1 noname 0.0294 59 H24 6.8995 -3.6322 8.9415 H 1 noname 0.0294 60 H25 6.8953 -2.3496 10.3269 H 1 noname 0.0294 61 H26 12.7466 0.0630 -0.0588 H 1 noname 0.0293 62 H27 11.2717 0.1616 -1.2332 H 1 noname 0.0293 63 H28 9.7229 2.9387 0.7032 H 1 noname 0.0293 64 H29 10.4028 1.9029 2.1276 H 1 noname 0.0293 65 H30 11.2927 2.2802 -0.6648 H 1 noname 0.0600 66 H31 12.3902 2.1292 1.8870 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 24 19 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 34 32 1 39 33 34 1 40 34 35 1 41 3 36 1 42 4 37 1 43 6 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 24 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1