@MOLECULE 115900 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 0.4399 5.1923 2.0814 O.2 1 noname -0.2922 2 C1 1.4691 4.8519 2.7038 C.2 1 noname 0.0266 3 N1 1.5640 3.4645 3.2621 N.3 1 noname -0.0656 4 C2 2.5650 5.8237 2.8737 C.2 1 noname 0.0246 5 C3 0.2457 3.0364 3.8193 C.3 1 noname 0.0065 6 C4 2.7235 3.0557 4.1280 C.3 1 noname 0.0065 7 C5 3.4230 5.9764 1.7486 C.2 1 noname 0.0465 8 C6 2.7247 6.5547 4.0963 C.2 1 noname -0.0019 9 C7 -0.0347 3.6728 5.2175 C.3 1 noname -0.0343 10 C8 2.6206 3.5613 5.6015 C.3 1 noname -0.0343 11 O2 3.2027 5.2894 0.6075 O.3 1 noname -0.2683 12 C9 4.5165 6.8721 1.8625 C.2 1 noname 0.0106 13 C10 3.8335 7.4482 4.1935 C.2 1 noname -0.0298 14 C11 1.1730 3.4698 6.1843 C.3 1 noname -0.0105 15 C12 3.8955 4.0510 0.6593 C.3 1 noname 0.0423 16 C13 4.7442 7.6093 3.0701 C.2 1 noname -0.0055 17 C14 1.0406 4.4239 7.3730 C.3 1 noname 0.0622 18 C15 5.8999 8.4801 3.1601 C.2 1 noname 0.0476 19 O3 -0.1698 4.1534 8.0644 O.3 1 noname -0.3900 20 C16 1.0282 5.8683 6.8688 C.3 1 noname -0.0361 21 C17 2.2249 4.2248 8.3211 C.3 1 noname -0.0361 22 N2 6.4074 8.6260 4.4282 N.2 1 noname -0.2225 23 C18 6.5501 9.1737 2.0721 C.2 1 noname 0.0404 24 C19 7.4833 9.4060 4.7408 C.2 1 noname 0.0454 25 C20 6.2454 9.1739 0.7823 C.1 1 noname -0.0101 26 C21 7.6525 9.9734 2.4196 C.2 1 noname 0.0369 27 N3 8.0792 10.0697 3.7086 N.2 1 noname -0.2312 28 C22 6.0008 9.1983 -0.3992 C.1 1 noname -0.0269 29 C23 8.3543 10.7159 1.3766 C.3 1 noname 0.0467 30 C24 5.7166 9.2156 -1.6992 C.2 1 noname -0.0258 31 C25 8.2910 12.2130 1.6859 C.3 1 noname -0.0597 32 C26 4.7413 8.3146 -2.2296 C.2 1 noname 0.0129 33 C27 6.3688 10.1280 -2.5948 C.2 1 noname -0.0243 34 N4 4.4827 8.3763 -3.5854 N.2 1 noname -0.2633 35 C28 6.0857 10.1740 -3.9916 C.2 1 noname -0.0315 36 C29 5.1062 9.2513 -4.4537 C.2 1 noname 0.0173 37 N5 4.7828 9.2307 -5.7539 N.3 1 noname -0.1209 38 H1 -0.5017 3.4333 3.1323 H 1 noname 0.0435 39 H2 0.3306 1.9602 3.9698 H 1 noname 0.0435 40 H3 2.6774 1.9674 4.1693 H 1 noname 0.0435 41 H4 3.5921 3.5481 3.6908 H 1 noname 0.0435 42 H5 2.0263 6.4352 4.9246 H 1 noname 0.0631 43 H6 -0.1211 4.7472 5.0550 H 1 noname 0.0283 44 H7 -0.8687 3.1177 5.6468 H 1 noname 0.0283 45 H8 3.2274 2.8781 6.1957 H 1 noname 0.0283 46 H9 2.8660 4.6229 5.5717 H 1 noname 0.0283 47 H10 5.1887 6.9952 1.0134 H 1 noname 0.0657 48 H11 3.9837 8.0036 5.1192 H 1 noname 0.0629 49 H12 1.0832 2.4263 6.4859 H 1 noname 0.0333 50 H13 4.0544 3.7668 1.6996 H 1 noname 0.0535 51 H14 3.3052 3.2832 0.1591 H 1 noname 0.0535 52 H15 4.8586 4.1522 0.1591 H 1 noname 0.0535 53 H16 -0.0125 4.1886 9.0108 H 1 noname 0.2108 54 H17 1.0223 6.5500 7.7193 H 1 noname 0.0259 55 H18 1.9166 6.0497 6.2639 H 1 noname 0.0259 56 H19 0.1367 6.0344 6.2639 H 1 noname 0.0259 57 H20 1.8782 4.2831 9.3528 H 1 noname 0.0259 58 H21 2.6726 3.2471 8.1429 H 1 noname 0.0259 59 H22 2.9676 5.0024 8.1429 H 1 noname 0.0259 60 H23 7.8484 9.4943 5.7641 H 1 noname 0.1061 61 H24 9.3985 10.4101 1.4419 H 1 noname 0.0329 62 H25 7.7929 10.5455 0.4580 H 1 noname 0.0329 63 H26 8.2847 12.3609 2.7658 H 1 noname 0.0234 64 H27 9.1607 12.7099 1.2562 H 1 noname 0.0234 65 H28 7.3824 12.6347 1.2562 H 1 noname 0.0234 66 H29 4.2050 7.5942 -1.6120 H 1 noname 0.0853 67 H30 7.1130 10.8174 -2.1961 H 1 noname 0.0637 68 H31 6.5866 10.8706 -4.6638 H 1 noname 0.0656 69 H32 3.8121 9.2230 -6.0328 H 1 noname 0.1257 70 H33 5.5098 9.2230 -6.4550 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 18 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 25 28 3 30 26 29 1 31 26 27 1 32 28 30 1 33 29 31 1 34 30 32 2 35 30 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 15 50 1 54 15 51 1 55 15 52 1 56 19 53 1 57 20 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 21 59 1 63 24 60 1 64 29 61 1 65 29 62 1 66 31 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 33 67 1 71 35 68 1 72 37 69 1 73 37 70 1 @SUBSTRUCTURE 1 noname 1