@MOLECULE 102566 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 10.3968 -3.8730 10.8259 S 1 noname -0.1466 2 O1 10.0485 -4.8821 12.0042 O.2 1 noname -0.1940 3 O2 11.9157 -3.4192 10.9483 O.2 1 noname -0.1940 4 N1 9.3686 -2.4833 10.9331 N.3 1 noname 0.0090 5 N2 10.1497 -4.6578 9.3018 N.3 1 noname 0.0066 6 C1 9.1301 -2.1609 12.3390 C.3 1 noname 0.0056 7 C2 10.0136 -1.3480 10.2754 C.3 1 noname 0.0056 8 C3 8.7379 -5.0092 9.1578 C.3 1 noname 0.0257 9 C4 7.8679 -3.7104 9.2227 C.3 1 noname -0.0349 10 C5 8.5628 -5.9684 7.9431 C.3 1 noname -0.0349 11 C6 6.6152 -3.6903 8.2852 C.3 1 noname -0.0358 12 C7 8.1306 -5.2163 6.6607 C.3 1 noname -0.0358 13 C8 6.8145 -4.3443 6.8704 C.3 1 noname 0.0143 14 N3 5.6634 -5.0942 6.4273 N.3 1 noname -0.0674 15 C9 5.6547 -5.4456 5.1229 C.2 1 noname 0.0819 16 N4 5.7689 -4.5048 4.1481 N.2 1 noname -0.2407 17 N5 5.7803 -6.7624 4.7625 N.2 1 noname -0.2705 18 C10 6.0475 -4.7927 2.8382 C.2 1 noname 0.0455 19 C11 6.0641 -7.1628 3.4974 C.2 1 noname 0.0076 20 N6 6.1715 -3.7429 1.9115 N.3 1 noname -0.0599 21 C12 6.2178 -6.1748 2.4985 C.2 1 noname -0.0304 22 C13 6.3540 -3.7976 0.5665 C.2 1 noname -0.0785 23 C14 6.1217 -2.4112 2.2132 C.2 1 noname -0.1172 24 C15 6.4466 -2.5008 0.0115 C.2 1 noname -0.0315 25 C16 6.4508 -4.9297 -0.2968 C.2 1 noname -0.0600 26 C17 6.2781 -1.6127 1.0781 C.2 1 noname -0.0340 27 C18 6.6634 -2.2831 -1.3917 C.2 1 noname -0.0103 28 C19 6.6682 -4.7738 -1.6787 C.2 1 noname -0.0494 29 N7 6.7751 -1.0486 -2.0170 N.3 1 noname -0.1299 30 C20 6.7821 -3.4718 -2.2016 C.2 1 noname -0.0489 31 C21 7.7119 -0.0464 -1.5369 C.3 1 noname 0.0046 32 C22 6.0199 -0.7193 -3.2194 C.3 1 noname 0.0046 33 C23 8.6251 0.5990 -2.6295 C.3 1 noname -0.0207 34 C24 6.9829 -0.5610 -4.4332 C.3 1 noname -0.0207 35 C25 8.2974 0.2189 -4.1122 C.3 1 noname 0.0704 36 S2 9.7005 -0.6475 -4.8336 S 1 noname 0.0445 37 O3 10.0198 -1.9469 -3.9747 O.2 1 noname -0.1921 38 O4 10.9697 0.3103 -4.8377 O.2 1 noname -0.1921 39 C26 9.3054 -1.1271 -6.5230 C.3 1 noname 0.0462 40 H1 10.7831 -4.8935 8.5512 H 1 noname 0.1455 41 H2 9.0329 -3.0831 12.9118 H 1 noname 0.0409 42 H3 9.9672 -1.5796 12.7255 H 1 noname 0.0409 43 H4 8.2123 -1.5796 12.4278 H 1 noname 0.0409 44 H5 10.4022 -0.6639 11.0297 H 1 noname 0.0409 45 H6 10.8335 -1.7065 9.6530 H 1 noname 0.0409 46 H7 9.2859 -0.8273 9.6530 H 1 noname 0.0409 47 H8 8.4240 -5.6002 10.0182 H 1 noname 0.0479 48 H9 7.4721 -3.6761 10.2377 H 1 noname 0.0283 49 H10 8.5137 -2.9097 8.8622 H 1 noname 0.0283 50 H11 9.5501 -6.3799 7.7334 H 1 noname 0.0283 51 H12 7.7373 -6.6340 8.1954 H 1 noname 0.0283 52 H13 5.8684 -4.3047 8.7881 H 1 noname 0.0283 53 H14 6.4146 -2.6362 8.0938 H 1 noname 0.0283 54 H15 8.9377 -4.5153 6.4476 H 1 noname 0.0283 55 H16 7.8779 -5.9925 5.9384 H 1 noname 0.0283 56 H17 6.8446 -3.4882 6.1964 H 1 noname 0.0469 57 H18 4.8866 -5.3653 7.0131 H 1 noname 0.1315 58 H19 6.1639 -8.2288 3.2931 H 1 noname 0.0841 59 H20 6.4644 -6.4746 1.4800 H 1 noname 0.0675 60 H21 5.9765 -2.0353 3.2260 H 1 noname 0.0796 61 H22 6.3565 -5.9371 0.1087 H 1 noname 0.0642 62 H23 6.2702 -0.5236 1.0339 H 1 noname 0.0643 63 H24 6.7467 -5.6437 -2.3307 H 1 noname 0.0623 64 H25 6.9687 -3.3809 -3.2716 H 1 noname 0.0639 65 H26 7.0734 0.7470 -1.1484 H 1 noname 0.0435 66 H27 8.3664 -0.5986 -0.8625 H 1 noname 0.0435 67 H28 5.3848 -1.5845 -3.4092 H 1 noname 0.0435 68 H29 5.5704 0.2540 -3.0223 H 1 noname 0.0435 69 H30 8.4441 1.6715 -2.5594 H 1 noname 0.0295 70 H31 9.6226 0.2012 -2.4429 H 1 noname 0.0295 71 H32 7.2943 -1.5719 -4.6962 H 1 noname 0.0295 72 H33 6.4451 0.0496 -5.1585 H 1 noname 0.0295 73 H34 7.9740 1.2021 -4.4539 H 1 noname 0.0500 74 H35 9.2880 -2.2144 -6.5974 H 1 noname 0.0426 75 H36 8.3279 -0.7287 -6.7946 H 1 noname 0.0426 76 H37 10.0611 -0.7287 -7.2000 H 1 noname 0.0426 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 13 11 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 21 1 23 20 22 1 24 20 23 1 25 22 24 2 26 22 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 2 31 27 29 1 32 27 30 2 33 28 30 1 34 29 31 1 35 29 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 2 43 36 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 11 53 1 58 12 54 1 59 12 55 1 60 13 56 1 61 14 57 1 62 19 58 1 63 21 59 1 64 23 60 1 65 25 61 1 66 26 62 1 67 28 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 32 67 1 72 32 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 35 73 1 78 39 74 1 79 39 75 1 80 39 76 1 @SUBSTRUCTURE 1 noname 1