@MOLECULE 178335 85 89 1 SMALL USER_CHARGES @ATOM 1 O1 4.6630 5.8302 -1.8170 O.2 1 noname -0.2883 2 C1 4.9208 5.1718 -2.8478 C.2 1 noname 0.0385 3 N1 6.2051 4.4602 -3.0406 N.3 1 noname -0.0603 4 C2 3.9739 5.0432 -3.9626 C.2 1 noname 0.0420 5 C3 6.0350 3.0053 -2.8349 C.3 1 noname 0.0354 6 C4 7.4244 5.0847 -3.3747 C.3 1 noname 0.0155 7 C5 3.6230 3.8428 -4.6517 C.2 1 noname 0.1075 8 C6 3.3441 6.2503 -4.2966 C.2 1 noname 0.0738 9 C7 5.4305 2.3304 -4.0904 C.3 1 noname 0.0843 10 C8 7.5648 5.1476 -4.8970 C.3 1 noname 0.0469 11 O2 4.0084 2.5851 -4.2074 O.3 1 noname -0.2253 12 N2 2.7734 3.9368 -5.7343 N.2 1 noname -0.2069 13 N3 2.4883 6.2395 -5.3351 N.2 1 noname -0.2357 14 C9 3.5944 7.4155 -3.5813 C.2 1 noname -0.0278 15 C10 5.6748 0.8214 -4.0259 C.3 1 noname -0.0342 16 C11 6.1002 2.9714 -5.3076 C.3 1 noname -0.0342 17 C12 8.8272 5.7942 -5.2429 C.2 1 noname 0.1422 18 C13 2.2058 5.1365 -6.1000 C.2 1 noname 0.1040 19 C14 2.9558 8.5986 -3.9345 C.2 1 noname -0.0201 20 C15 4.4833 7.3978 -2.5128 C.2 1 noname -0.0201 21 O3 9.1421 5.9486 -6.4427 O.2 1 noname -0.2533 22 O4 9.6545 6.2252 -4.2671 O.3 1 noname -0.2026 23 N4 1.3709 5.2722 -7.1915 N.3 1 noname -0.0527 24 C16 3.2061 9.7638 -3.2192 C.2 1 noname -0.0253 25 C17 4.7336 8.5630 -1.7975 C.2 1 noname -0.0253 26 C18 10.8824 6.8541 -4.6036 C.3 1 noname 0.0696 27 C19 1.6031 4.4946 -8.4190 C.3 1 noname 0.0325 28 C20 0.2671 6.2318 -7.0532 C.3 1 noname 0.0325 29 C21 4.0950 9.7460 -2.1507 C.2 1 noname -0.0065 30 C22 11.6240 7.2430 -3.3231 C.3 1 noname -0.0357 31 C23 11.7441 5.8873 -5.4184 C.3 1 noname -0.0357 32 C24 10.6022 8.1096 -5.4319 C.3 1 noname -0.0357 33 C25 0.9240 5.1683 -9.6716 C.3 1 noname 0.0713 34 C26 -0.2285 6.7526 -8.4401 C.3 1 noname 0.0713 35 N5 4.3364 10.8694 -1.4611 N.3 1 noname -0.1350 36 O5 0.8288 6.5930 -9.4194 O.3 1 noname -0.3721 37 C27 -0.5606 4.7812 -9.8303 C.3 1 noname -0.0229 38 C28 -1.3257 5.8355 -9.0008 C.3 1 noname -0.0229 39 C29 4.6585 10.8020 -0.1622 C.2 1 noname 0.0382 40 O6 4.8836 11.8499 0.4811 O.2 1 noname -0.2747 41 N6 4.7393 9.6114 0.4472 N.3 1 noname -0.0587 42 C30 5.0783 9.5405 1.8140 C.3 1 noname 0.0011 43 C31 5.1011 8.0767 2.2586 C.3 1 noname -0.0521 44 H1 7.0419 2.6077 -2.7077 H 1 noname 0.0465 45 H2 5.3046 2.9064 -2.0319 H 1 noname 0.0465 46 H3 7.3387 6.1043 -2.9990 H 1 noname 0.0441 47 H4 8.2016 4.4251 -2.9887 H 1 noname 0.0441 48 H5 7.6422 4.1238 -5.2630 H 1 noname 0.0386 49 H6 6.7793 5.8030 -5.2732 H 1 noname 0.0386 50 H7 5.7259 0.5059 -2.9838 H 1 noname 0.0260 51 H8 4.8578 0.2995 -4.5239 H 1 noname 0.0260 52 H9 6.6149 0.5839 -4.5239 H 1 noname 0.0260 53 H10 6.4668 2.1905 -5.9739 H 1 noname 0.0260 54 H11 5.3757 3.5902 -5.8371 H 1 noname 0.0260 55 H12 6.9352 3.5902 -4.9791 H 1 noname 0.0260 56 H13 2.2588 8.6125 -4.7723 H 1 noname 0.0630 57 H14 4.9841 6.4701 -2.2358 H 1 noname 0.0630 58 H15 2.7054 10.6915 -3.4961 H 1 noname 0.0639 59 H16 5.4307 8.5491 -0.9596 H 1 noname 0.0639 60 H17 2.6816 4.5255 -8.5737 H 1 noname 0.0462 61 H18 1.1041 3.5406 -8.2482 H 1 noname 0.0462 62 H19 -0.5497 5.6636 -6.6082 H 1 noname 0.0462 63 H20 0.6939 7.0814 -6.5201 H 1 noname 0.0462 64 H21 11.9310 6.3414 -2.7929 H 1 noname 0.0259 65 H22 12.5048 7.8323 -3.5780 H 1 noname 0.0259 66 H23 10.9645 7.8323 -2.6860 H 1 noname 0.0259 67 H24 12.3128 5.2492 -4.7420 H 1 noname 0.0259 68 H25 11.1022 5.2699 -6.0468 H 1 noname 0.0259 69 H26 12.4310 6.4542 -6.0468 H 1 noname 0.0259 70 H27 10.4144 8.9507 -4.7646 H 1 noname 0.0259 71 H28 11.4648 8.3301 -6.0606 H 1 noname 0.0259 72 H29 9.7276 7.9423 -6.0606 H 1 noname 0.0259 73 H30 1.5154 4.9294 -10.5555 H 1 noname 0.0616 74 H31 -0.5263 7.7963 -8.3401 H 1 noname 0.0616 75 H32 4.2754 11.7668 -1.9205 H 1 noname 0.1384 76 H33 -0.8310 4.9193 -10.8772 H 1 noname 0.0294 77 H34 -0.7051 3.8117 -9.3535 H 1 noname 0.0294 78 H35 -1.7939 5.3248 -8.1593 H 1 noname 0.0294 79 H36 -1.9334 6.4255 -9.6868 H 1 noname 0.0294 80 H37 4.5499 8.7896 -0.1086 H 1 noname 0.1323 81 H38 6.0935 9.9316 1.8801 H 1 noname 0.0430 82 H39 4.2656 10.0424 2.3392 H 1 noname 0.0430 83 H40 5.1019 8.0276 3.3475 H 1 noname 0.0243 84 H41 4.2190 7.5659 1.8725 H 1 noname 0.0243 85 H42 5.9987 7.5937 1.8725 H 1 noname 0.0243 @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 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 10 17 1 18 12 18 2 19 13 18 1 20 14 19 2 21 14 20 1 22 17 21 2 23 17 22 1 24 18 23 1 25 19 24 1 26 20 25 2 27 22 26 1 28 23 27 1 29 23 28 1 30 24 29 2 31 25 29 1 32 26 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 33 36 1 39 33 37 1 40 34 38 1 41 34 36 1 42 35 39 1 43 37 38 1 44 39 40 2 45 39 41 1 46 41 42 1 47 42 43 1 48 5 44 1 49 5 45 1 50 6 46 1 51 6 47 1 52 10 48 1 53 10 49 1 54 15 50 1 55 15 51 1 56 15 52 1 57 16 53 1 58 16 54 1 59 16 55 1 60 19 56 1 61 20 57 1 62 24 58 1 63 25 59 1 64 27 60 1 65 27 61 1 66 28 62 1 67 28 63 1 68 30 64 1 69 30 65 1 70 30 66 1 71 31 67 1 72 31 68 1 73 31 69 1 74 32 70 1 75 32 71 1 76 32 72 1 77 33 73 1 78 34 74 1 79 35 75 1 80 37 76 1 81 37 77 1 82 38 78 1 83 38 79 1 84 41 80 1 85 42 81 1 86 42 82 1 87 43 83 1 88 43 84 1 89 43 85 1 @SUBSTRUCTURE 1 noname 1