@MOLECULE 72941971 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 0.8120 0.9498 -0.1764 S.3 1 noname -0.1685 2 O1 7.4288 2.6890 -2.6040 O.3 1 noname -0.3913 3 O2 7.7625 5.4528 1.1388 O.2 1 noname -0.2801 4 O3 12.0972 3.7486 1.5890 O.2 1 noname -0.2843 5 O4 3.9575 0.2010 -0.2789 O.3 1 noname -0.1969 6 O5 5.3597 -1.6472 -0.8668 O.2 1 noname -0.2527 7 N1 9.8723 4.3051 0.7189 N.3 1 noname 0.0885 8 N2 10.0397 3.3390 2.8296 N.3 1 noname -0.0576 9 N3 5.9944 0.7013 -1.1144 N.3 1 noname -0.0339 10 N4 0.1528 0.1262 2.0260 N.2 1 noname -0.2176 11 C1 9.5274 3.5918 -0.5812 C.3 1 noname 0.0328 12 C2 8.6014 2.3388 -0.4651 C.3 1 noname -0.0084 13 C3 8.1178 1.7349 -1.8003 C.3 1 noname 0.0718 14 C4 9.0026 4.3559 2.9879 C.3 1 noname 0.0920 15 C5 10.7883 3.3410 -1.4551 C.3 1 noname -0.0110 16 C6 7.3370 0.3895 -1.6617 C.3 1 noname 0.0464 17 C7 8.7455 4.7966 1.5459 C.2 1 noname 0.0995 18 C8 9.5610 5.5335 3.7892 C.3 1 noname -0.0226 19 C9 10.8529 3.7897 1.7003 C.2 1 noname 0.0070 20 C10 7.3147 -0.3565 -3.0373 C.3 1 noname -0.0093 21 C11 11.4134 4.6183 -1.7856 C.2 1 noname -0.0543 22 C12 10.0107 5.0449 5.1676 C.3 1 noname -0.0608 23 C13 8.4749 6.5983 3.9550 C.3 1 noname -0.0608 24 C14 8.6270 -0.7987 -3.6305 C.2 1 noname -0.0542 25 C15 12.7219 4.8740 -1.3927 C.2 1 noname -0.0568 26 C16 10.6999 5.5787 -2.4933 C.2 1 noname -0.0568 27 C17 5.1237 -0.4241 -0.7626 C.2 1 noname 0.0498 28 C18 8.5969 -1.2005 -5.0161 C.2 1 noname -0.0568 29 C19 9.8841 -0.7626 -2.9238 C.2 1 noname -0.0568 30 C20 13.3170 6.0901 -1.7073 C.2 1 noname -0.0604 31 C21 11.2950 6.7948 -2.8079 C.2 1 noname -0.0604 32 C22 12.6036 7.0505 -2.4149 C.2 1 noname -0.0616 33 C23 9.8262 -1.4938 -5.6956 C.2 1 noname -0.0604 34 C24 11.1171 -1.0219 -3.5832 C.2 1 noname -0.0604 35 C25 11.0540 -1.3586 -4.9714 C.2 1 noname -0.0616 36 C26 3.0553 -0.8687 -0.0946 C.3 1 noname 0.0937 37 C27 1.8572 -0.3050 0.4831 C.2 1 noname 0.0677 38 C28 1.2672 -0.5934 1.7209 C.2 1 noname 0.0435 39 C29 -0.3329 1.0612 1.1611 C.2 1 noname 0.0714 40 H1 8.9465 4.2889 -1.1925 H 1 noname 0.0482 41 H2 7.7400 2.5801 0.1577 H 1 noname 0.0310 42 H3 9.1388 1.5726 0.0936 H 1 noname 0.0310 43 H4 9.0465 1.5586 -2.3037 H 1 noname 0.0617 44 H5 8.1099 3.9892 3.4946 H 1 noname 0.0569 45 H6 10.4982 2.8301 -2.3733 H 1 noname 0.0332 46 H7 11.4958 2.7223 -0.9031 H 1 noname 0.0332 47 H8 7.8525 -0.2697 -0.9579 H 1 noname 0.0500 48 H9 10.4122 5.9620 3.2601 H 1 noname 0.0318 49 H10 10.1628 2.5364 3.3602 H 1 noname 0.1332 50 H11 6.6374 -1.2085 -2.9776 H 1 noname 0.0333 51 H12 6.8236 0.2718 -3.7804 H 1 noname 0.0333 52 H13 10.4085 5.8839 5.7385 H 1 noname 0.0234 53 H14 9.1595 4.6164 5.6967 H 1 noname 0.0234 54 H15 10.7845 4.2863 5.0496 H 1 noname 0.0234 55 H16 8.8727 7.4373 4.5259 H 1 noname 0.0234 56 H17 7.6237 6.1699 4.4841 H 1 noname 0.0234 57 H18 8.1545 6.9464 2.9730 H 1 noname 0.0234 58 H19 5.7025 1.6184 -0.9934 H 1 noname 0.1338 59 H20 6.6449 3.0203 -2.1181 H 1 noname 0.2105 60 H21 13.2454 4.1693 -0.8734 H 1 noname 0.0625 61 H22 9.7397 5.3911 -2.7816 H 1 noname 0.0625 62 H23 7.7073 -1.2755 -5.5095 H 1 noname 0.0625 63 H24 9.8887 -0.5460 -1.9271 H 1 noname 0.0625 64 H25 14.2772 6.2778 -1.4189 H 1 noname 0.0622 65 H26 10.7715 7.4996 -3.3272 H 1 noname 0.0622 66 H27 13.0403 7.9429 -2.6458 H 1 noname 0.0622 67 H28 9.8255 -1.7914 -6.6712 H 1 noname 0.0622 68 H29 12.0072 -0.9700 -3.0878 H 1 noname 0.0622 69 H30 11.9296 -1.5104 -5.4721 H 1 noname 0.0622 70 H31 2.8179 -1.3143 -1.0607 H 1 noname 0.0634 71 H32 3.5048 -1.6260 0.5477 H 1 noname 0.0634 72 H33 1.6484 -1.2974 2.3529 H 1 noname 0.0852 73 H34 -1.1469 1.6677 1.2612 H 1 noname 0.0958 @BOND 1 1 37 1 2 1 39 1 3 13 2 1 4 2 59 1 5 3 17 2 6 4 19 2 7 5 27 1 8 5 36 1 9 6 27 2 10 7 11 1 11 7 17 1 12 7 19 1 13 8 14 1 14 8 19 1 15 8 49 1 16 16 9 1 17 9 27 1 18 9 58 1 19 10 38 1 20 10 39 2 21 11 12 1 22 11 15 1 23 11 40 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 16 1 28 13 43 1 29 14 17 1 30 14 18 1 31 14 44 1 32 15 21 1 33 15 45 1 34 15 46 1 35 16 20 1 36 16 47 1 37 18 22 1 38 18 23 1 39 18 48 1 40 20 24 1 41 20 50 1 42 20 51 1 43 21 25 2 44 21 26 1 45 22 52 1 46 22 53 1 47 22 54 1 48 23 55 1 49 23 56 1 50 23 57 1 51 24 28 2 52 24 29 1 53 25 30 1 54 25 60 1 55 26 31 2 56 26 61 1 57 28 33 1 58 28 62 1 59 29 34 2 60 29 63 1 61 30 32 2 62 30 64 1 63 31 32 1 64 31 65 1 65 32 66 1 66 33 35 2 67 33 67 1 68 34 35 1 69 34 68 1 70 35 69 1 71 36 37 1 72 36 70 1 73 36 71 1 74 37 38 2 75 38 72 1 76 39 73 1 @SUBSTRUCTURE 1 noname 1