@MOLECULE DB04609 79 84 1 SMALL USER_CHARGES @ATOM 1 S1 0.1177 0.0341 0.1045 S.3 1 noname -0.1621 2 C1 1.8731 0.0727 0.0899 C.2 1 noname 0.1049 3 C2 -0.1786 1.7712 0.0743 C.2 1 noname 0.0490 4 N1 2.1740 1.3910 0.0638 N.2 1 noname -0.2014 5 N2 2.7049 -0.9698 0.1021 N.3 1 noname -0.0938 6 C3 1.1348 2.2719 0.0553 C.2 1 noname 0.0373 7 C4 4.0963 -0.7579 0.0839 C.2 1 noname 0.0932 8 O1 4.5957 0.3868 0.0310 O.2 1 noname -0.2758 9 C5 4.9128 -1.9571 0.1306 C.2 1 noname -0.0075 10 C6 6.2981 -1.7046 0.1990 C.2 1 noname -0.0032 11 C7 4.3990 -3.2972 0.1053 C.2 1 noname -0.0112 12 C8 7.1328 -2.8421 0.2358 C.2 1 noname -0.0317 13 C9 5.2629 -4.4260 0.1561 C.2 1 noname -0.0426 14 C10 6.6540 -4.1778 0.2257 C.2 1 noname -0.0294 15 C11 8.5376 -2.5820 0.2313 C.3 1 noname 0.0326 16 N3 9.0898 -3.0067 -1.0860 N.3 1 noname -0.0542 17 C12 10.5348 -3.1162 -0.9371 C.2 1 noname -0.0278 18 C13 8.6299 -2.4357 -2.3972 C.3 1 noname 0.0514 19 O2 11.1545 -4.1958 -1.0517 O.2 1 noname -0.2897 20 N4 11.1958 -1.8365 -0.6393 N.3 1 noname -0.0568 21 C14 8.8745 -0.9606 -2.8313 C.3 1 noname 0.0979 22 C15 9.0366 -3.3759 -3.5336 C.3 1 noname -0.0090 23 C16 11.4133 -1.0698 -1.8731 C.3 1 noname 0.0510 24 C17 11.5685 -1.4058 0.6506 C.3 1 noname 0.0103 25 O3 8.5638 -0.8150 -4.2092 O.3 1 noname -0.3886 26 C18 10.2300 -0.2680 -2.5309 C.3 1 noname 0.0979 27 C19 8.4190 -4.6828 -3.3286 C.2 1 noname -0.0542 28 C20 12.6183 -0.1443 -1.6928 C.3 1 noname -0.0090 29 C21 10.8495 -0.0956 0.9783 C.3 1 noname -0.0280 30 O4 9.9995 0.9243 -1.7950 O.3 1 noname -0.3886 31 C22 9.2153 -5.8130 -3.1845 C.2 1 noname -0.0568 32 C23 7.0346 -4.7970 -3.2775 C.2 1 noname -0.0568 33 C24 13.8053 -0.9424 -1.4000 C.2 1 noname -0.0542 34 C25 11.2540 0.3717 2.3780 C.3 1 noname -0.0489 35 C26 9.9040 -0.3148 2.1610 C.3 1 noname -0.0489 36 C27 8.6273 -7.0572 -2.9893 C.2 1 noname -0.0604 37 C28 6.4466 -6.0412 -3.0823 C.2 1 noname -0.0604 38 C29 15.0299 -0.3173 -1.1955 C.2 1 noname -0.0568 39 C30 13.7108 -2.3272 -1.3258 C.2 1 noname -0.0568 40 C31 7.2429 -7.1714 -2.9382 C.2 1 noname -0.0616 41 C32 16.1600 -1.0771 -0.9168 C.2 1 noname -0.0604 42 C33 14.8410 -3.0869 -1.0471 C.2 1 noname -0.0604 43 C34 16.0655 -2.4619 -0.8426 C.2 1 noname -0.0616 44 H1 -1.0430 2.4352 0.0682 H 1 noname 0.0756 45 H2 2.2934 -1.8919 0.1245 H 1 noname 0.1398 46 H3 1.3468 3.3409 0.0340 H 1 noname 0.0848 47 H4 6.6994 -0.6914 0.2221 H 1 noname 0.0634 48 H5 3.3232 -3.4621 0.0460 H 1 noname 0.0630 49 H6 4.8732 -5.4439 0.1422 H 1 noname 0.0622 50 H7 7.3540 -5.0120 0.2712 H 1 noname 0.0626 51 H8 8.6485 -1.5002 0.3043 H 1 noname 0.0486 52 H9 8.9705 -3.2271 0.9959 H 1 noname 0.0486 53 H10 7.5690 -2.4012 -2.1495 H 1 noname 0.0504 54 H11 8.1527 -0.3860 -2.2509 H 1 noname 0.0645 55 H12 8.6077 -2.9830 -4.4554 H 1 noname 0.0333 56 H13 10.1120 -3.5374 -3.4584 H 1 noname 0.0333 57 H14 11.5857 -1.9153 -2.5391 H 1 noname 0.0504 58 H15 11.1996 -2.1748 1.3293 H 1 noname 0.0439 59 H16 12.6372 -1.2007 0.5886 H 1 noname 0.0439 60 H17 8.4733 -1.6825 -4.6103 H 1 noname 0.2106 61 H18 10.5948 0.0055 -3.5209 H 1 noname 0.0645 62 H19 12.8099 0.3373 -2.6516 H 1 noname 0.0333 63 H20 12.4380 0.4616 -0.8049 H 1 noname 0.0333 64 H21 10.7720 0.3677 -0.0052 H 1 noname 0.0316 65 H22 10.0366 0.7325 -0.8551 H 1 noname 0.2106 66 H23 10.3009 -5.7234 -3.2245 H 1 noname 0.0625 67 H24 6.4102 -3.9108 -3.3905 H 1 noname 0.0625 68 H25 12.0150 -0.2299 2.8749 H 1 noname 0.0270 69 H26 11.2146 1.4480 2.5459 H 1 noname 0.0270 70 H27 9.0317 0.3379 2.1952 H 1 noname 0.0270 71 H28 9.8321 -1.3400 2.5241 H 1 noname 0.0270 72 H29 9.2518 -7.9434 -2.8763 H 1 noname 0.0622 73 H30 5.3610 -6.1308 -3.0422 H 1 noname 0.0622 74 H31 15.1039 0.7686 -1.2536 H 1 noname 0.0625 75 H32 12.7505 -2.8173 -1.4862 H 1 noname 0.0625 76 H33 6.7818 -8.1471 -2.7851 H 1 noname 0.0622 77 H34 17.1203 -0.5870 -0.7564 H 1 noname 0.0622 78 H35 14.7669 -4.1729 -0.9889 H 1 noname 0.0622 79 H36 16.9517 -3.0577 -0.6240 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 14 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 23 26 1 31 24 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 31 36 1 39 32 37 2 40 33 38 2 41 33 39 1 42 34 35 1 43 36 40 2 44 37 40 1 45 38 41 1 46 39 42 2 47 41 43 2 48 42 43 1 49 3 44 1 50 5 45 1 51 6 46 1 52 10 47 1 53 11 48 1 54 13 49 1 55 14 50 1 56 15 51 1 57 15 52 1 58 18 53 1 59 21 54 1 60 22 55 1 61 22 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 28 62 1 68 28 63 1 69 29 64 1 70 30 65 1 71 31 66 1 72 32 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 37 73 1 79 38 74 1 80 39 75 1 81 40 76 1 82 41 77 1 83 42 78 1 84 43 79 1 @SUBSTRUCTURE 1 noname 1