@MOLECULE 91810673 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1371 -1.4293 7.7478 S.3 1 noname -0.2065 2 O1 7.4305 8.7005 9.7418 O.3 1 noname -0.3326 3 O2 7.5570 8.0479 7.4505 O.3 1 noname -0.1761 4 O3 7.3963 12.6709 8.4973 O.3 1 noname -0.3873 5 O4 6.1982 11.5385 11.0679 O.3 1 noname -0.3869 6 O5 9.5057 10.7601 7.7111 O.3 1 noname -0.3849 7 O6 4.8623 7.5631 8.9771 O.3 1 noname -0.2098 8 O7 4.6534 9.6568 8.1738 O.2 1 noname -0.2442 9 O8 8.8804 8.8251 5.6014 O.2 1 noname -0.2491 10 O9 9.2394 4.3731 5.7410 O.2 1 noname -0.2929 11 O10 1.1476 1.4278 6.0129 O.2 1 noname -0.2741 12 N1 7.8787 6.6190 5.5055 N.3 1 noname -0.0210 13 N2 0.6823 3.4463 4.9732 N.3 1 noname -0.1386 14 N3 -0.7362 0.8963 8.0539 N.2 1 noname -0.2310 15 N4 -0.1760 -0.2576 10.1392 N.3 1 noname -0.0911 16 C1 7.6132 11.4009 9.0944 C.3 1 noname 0.1139 17 C2 6.3047 10.9248 9.7918 C.3 1 noname 0.1186 18 C3 8.1653 10.4141 8.0273 C.3 1 noname 0.1340 19 C4 6.1693 9.3737 9.9460 C.3 1 noname 0.1743 20 C5 8.1042 8.9163 8.4688 C.3 1 noname 0.1972 21 C6 5.1894 8.8729 8.9865 C.2 1 noname 0.1515 22 C7 8.1824 7.9341 6.1319 C.2 1 noname 0.0616 23 C8 6.4274 6.5888 5.0825 C.3 1 noname 0.0126 24 C9 8.8558 6.3510 4.4100 C.3 1 noname 0.0716 25 C10 5.9214 5.3754 4.2476 C.3 1 noname -0.0144 26 C11 4.5442 4.9049 4.4785 C.2 1 noname -0.0546 27 C12 9.5461 5.0158 4.7137 C.2 1 noname 0.0992 28 C13 3.4580 5.5343 3.7864 C.2 1 noname -0.0492 29 C14 4.3967 3.7624 5.3443 C.2 1 noname -0.0492 30 C15 10.5128 4.5202 3.8466 C.2 1 noname -0.0182 31 C16 2.1494 5.0119 3.9941 C.2 1 noname -0.0349 32 C17 3.0938 3.2559 5.5375 C.2 1 noname -0.0349 33 C18 1.9728 3.8815 4.8538 C.2 1 noname -0.0218 34 C19 11.1385 3.3099 4.1219 C.2 1 noname -0.0181 35 C20 10.8539 5.2349 2.7042 C.2 1 noname -0.0181 36 C21 12.1053 2.8143 3.2548 C.2 1 noname -0.0480 37 C22 11.8206 4.7393 1.8371 C.2 1 noname -0.0480 38 C23 0.2787 2.2401 5.6288 C.2 1 noname 0.1318 39 C24 12.4463 3.5290 2.1124 C.2 1 noname -0.0403 40 C25 -1.2123 1.9272 5.8687 C.3 1 noname 0.0649 41 C26 -1.1874 0.7564 6.7590 C.2 1 noname 0.0355 42 C27 -1.5556 -0.5178 6.2908 C.2 1 noname 0.0181 43 C28 -0.5962 -0.1742 8.8696 C.2 1 noname 0.0922 44 H1 8.3760 11.5193 9.8639 H 1 noname 0.0658 45 H2 5.4677 11.2370 9.1672 H 1 noname 0.0662 46 H3 7.5122 10.5046 7.1593 H 1 noname 0.0682 47 H4 5.7738 9.1453 10.9357 H 1 noname 0.0743 48 H5 9.1359 8.5962 8.6703 H 1 noname 0.0958 49 H6 7.1405 13.3172 9.1881 H 1 noname 0.2106 50 H7 6.1758 12.5124 10.9612 H 1 noname 0.2107 51 H8 9.5323 11.6733 7.3564 H 1 noname 0.2108 52 H9 5.7910 6.7181 5.9580 H 1 noname 0.0440 53 H10 6.2416 7.4749 4.4754 H 1 noname 0.0440 54 H11 8.3259 6.2784 3.4602 H 1 noname 0.0521 55 H12 9.6084 7.1316 4.2986 H 1 noname 0.0521 56 H13 6.0621 5.5806 3.1863 H 1 noname 0.0329 57 H14 6.5542 4.5577 4.5928 H 1 noname 0.0329 58 H15 4.5880 7.1326 8.1406 H 1 noname 0.2214 59 H16 3.6168 6.3287 3.1666 H 1 noname 0.0626 60 H17 5.2034 3.3359 5.8000 H 1 noname 0.0626 61 H18 1.3455 5.4395 3.5344 H 1 noname 0.0639 62 H19 2.9393 2.4568 6.1523 H 1 noname 0.0639 63 H20 10.8882 2.7855 4.9602 H 1 noname 0.0630 64 H21 10.3947 6.1230 2.5022 H 1 noname 0.0630 65 H22 -0.0137 3.9979 4.5832 H 1 noname 0.1371 66 H23 12.5644 1.9261 3.4568 H 1 noname 0.0622 67 H24 12.0709 5.2637 0.9988 H 1 noname 0.0622 68 H25 13.1557 3.1653 1.4761 H 1 noname 0.0622 69 H26 -1.6830 1.6553 4.9239 H 1 noname 0.0427 70 H27 -1.6628 2.8231 6.2960 H 1 noname 0.0427 71 H28 -1.9411 -0.8200 5.3961 H 1 noname 0.0759 72 H29 -0.1968 -1.1838 10.4265 H 1 noname 0.1266 73 H30 -0.7581 0.2705 10.7078 H 1 noname 0.1266 @BOND 1 1 42 1 2 1 43 1 3 2 19 1 4 2 20 1 5 20 3 1 6 3 22 1 7 16 4 1 8 4 49 1 9 17 5 1 10 5 50 1 11 18 6 1 12 6 51 1 13 7 21 1 14 7 58 1 15 8 21 2 16 9 22 2 17 10 27 2 18 11 38 2 19 12 22 1 20 12 23 1 21 12 24 1 22 13 33 1 23 13 38 1 24 13 65 1 25 14 41 1 26 14 43 2 27 15 43 1 28 15 72 1 29 15 73 1 30 16 17 1 31 16 18 1 32 16 44 1 33 17 19 1 34 17 45 1 35 18 20 1 36 18 46 1 37 19 21 1 38 19 47 1 39 20 48 1 40 23 25 1 41 23 52 1 42 23 53 1 43 24 27 1 44 24 54 1 45 24 55 1 46 25 26 1 47 25 56 1 48 25 57 1 49 26 28 2 50 26 29 1 51 27 30 1 52 28 31 1 53 28 59 1 54 29 32 2 55 29 60 1 56 30 34 2 57 30 35 1 58 31 33 2 59 31 61 1 60 32 33 1 61 32 62 1 62 34 36 1 63 34 63 1 64 35 37 2 65 35 64 1 66 36 39 2 67 36 66 1 68 37 39 1 69 37 67 1 70 38 40 1 71 39 68 1 72 40 41 1 73 40 69 1 74 40 70 1 75 41 42 2 76 42 71 1 @SUBSTRUCTURE 1 noname 1