@MOLECULE 58852610 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9473 -6.9815 -0.7356 O.3 1 noname -0.1657 2 O2 -3.0652 -5.0038 0.5236 O.3 1 noname -0.1477 3 O3 -4.8618 -5.5861 -0.9146 O.2 1 noname -0.2072 4 O4 -4.8822 -4.5448 1.9431 O.3 1 noname -0.1840 5 O5 -10.9203 -1.6431 3.6864 O.3 1 noname -0.2254 6 O6 -6.0185 -2.4719 2.0680 O.2 1 noname -0.2538 7 N1 -8.7590 -2.5884 3.2871 N.3 1 noname 0.0083 8 N2 -10.0454 -3.5541 4.8135 N.2 1 noname -0.1885 9 N3 -5.7417 1.6054 8.5989 N.2 1 noname -0.2364 10 N4 -5.7731 0.4048 9.0769 N.3 1 noname 0.0530 11 N5 -4.9922 0.2310 7.1245 N.2 1 noname -0.1007 12 N6 -5.3254 -0.4187 8.1872 N.2 1 noname -0.1725 13 C1 -3.7662 -7.9557 -1.4398 C.3 1 noname 0.0697 14 C2 -2.8231 -8.9284 -2.2615 C.3 1 noname -0.0260 15 C3 -4.8194 -8.6844 -0.4975 C.3 1 noname -0.0260 16 C4 -3.1462 -10.4596 -2.2038 C.3 1 noname -0.0508 17 C5 -4.2587 -9.9748 0.1726 C.3 1 noname -0.0508 18 C6 -3.7063 -10.9904 -0.8580 C.3 1 noname -0.0531 19 C7 -3.7383 -5.8318 -0.4247 C.2 1 noname 0.1476 20 C8 -8.0740 -3.6730 3.7570 C.2 1 noname -0.0245 21 C9 -8.3376 -1.5518 2.3836 C.3 1 noname -0.0024 22 C10 -3.9357 -3.9655 1.0212 C.3 1 noname 0.1754 23 C11 -8.9057 -4.2523 4.7282 C.2 1 noname 0.0294 24 C12 -6.7958 -4.2479 3.4676 C.2 1 noname 0.0171 25 C13 -7.5870 -0.4115 2.9969 C.2 1 noname -0.0431 26 C14 -9.9530 -2.5554 3.9202 C.2 1 noname 0.0445 27 C15 -5.9029 -3.6548 2.4552 C.2 1 noname 0.1043 28 C16 -8.5208 -5.4105 5.4547 C.2 1 noname 0.0075 29 C17 -6.4098 -5.4166 4.1927 C.2 1 noname -0.0002 30 C18 -2.8942 -3.0290 1.6779 C.3 1 noname -0.0123 31 C19 -6.7645 0.4138 2.1670 C.2 1 noname -0.0526 32 C20 -7.7219 -0.1910 4.4023 C.2 1 noname -0.0526 33 C21 -6.0593 1.6420 4.2431 C.2 1 noname -0.0450 34 C22 -7.2618 -5.9943 5.1768 C.2 1 noname -0.0278 35 C23 -5.9947 1.4428 2.8053 C.2 1 noname -0.0421 36 C24 -6.9766 0.8445 5.0013 C.2 1 noname -0.0421 37 C25 -5.2647 2.6301 4.9962 C.2 1 noname 0.0054 38 C26 -4.9955 2.6021 6.4385 C.2 1 noname -0.0056 39 C27 -11.7812 -2.1181 2.6619 C.3 1 noname 0.0536 40 C28 -4.7439 3.7564 4.2528 C.2 1 noname -0.0361 41 C29 -4.3391 3.6965 7.0943 C.2 1 noname -0.0100 42 C30 -5.2518 1.5328 7.3499 C.2 1 noname 0.1376 43 C31 -4.0613 4.8094 4.9092 C.2 1 noname -0.0331 44 C32 -12.8775 -1.0842 2.3970 C.3 1 noname -0.0409 45 C33 -3.8822 4.7867 6.3155 C.2 1 noname -0.0489 46 C34 -6.2241 0.0500 10.3649 C.3 1 noname 0.0155 47 C35 -7.7239 -0.2485 10.3157 C.3 1 noname -0.0456 48 H1 -4.3992 -7.3918 -2.1249 H 1 noname 0.0610 49 H2 -2.7844 -8.6042 -3.3014 H 1 noname 0.0293 50 H3 -1.8429 -8.8301 -1.7949 H 1 noname 0.0293 51 H4 -5.7114 -8.9320 -1.0729 H 1 noname 0.0293 52 H5 -5.1619 -7.9887 0.2685 H 1 noname 0.0293 53 H6 -5.0431 -10.4473 0.7639 H 1 noname 0.0267 54 H7 -3.4152 -9.6654 0.7898 H 1 noname 0.0267 55 H8 -3.8332 -10.7166 -3.0100 H 1 noname 0.0267 56 H9 -2.2438 -11.0180 -2.4527 H 1 noname 0.0267 57 H10 -4.4582 -11.7549 -1.0538 H 1 noname 0.0266 58 H11 -2.8890 -11.4904 -0.3382 H 1 noname 0.0266 59 H12 -9.2022 -1.1682 1.8420 H 1 noname 0.0524 60 H13 -7.6443 -1.9560 1.6460 H 1 noname 0.0524 61 H14 -4.4218 -3.4151 0.2025 H 1 noname 0.0931 62 H15 -9.1377 -5.8124 6.1606 H 1 noname 0.0645 63 H16 -5.5047 -5.8464 4.0015 H 1 noname 0.0631 64 H17 -3.4027 -2.1692 2.1141 H 1 noname 0.0282 65 H18 -2.3604 -3.5702 2.4591 H 1 noname 0.0282 66 H19 -2.1856 -2.6877 0.9232 H 1 noname 0.0282 67 H20 -6.7265 0.2756 1.1571 H 1 noname 0.0626 68 H21 -8.3462 -0.7722 4.9617 H 1 noname 0.0626 69 H22 -6.9646 -6.8292 5.6817 H 1 noname 0.0623 70 H23 -5.3932 2.0433 2.2414 H 1 noname 0.0629 71 H24 -7.0929 1.0303 5.9974 H 1 noname 0.0629 72 H25 -12.2360 -3.0575 2.9760 H 1 noname 0.0570 73 H26 -11.2062 -2.2797 1.7501 H 1 noname 0.0570 74 H27 -4.8702 3.7927 3.2413 H 1 noname 0.0629 75 H28 -4.2039 3.6891 8.1052 H 1 noname 0.0630 76 H29 -3.6953 5.5909 4.3656 H 1 noname 0.0622 77 H30 -13.5383 -1.4487 1.6106 H 1 noname 0.0254 78 H31 -13.4524 -0.9225 3.3088 H 1 noname 0.0254 79 H32 -12.4227 -0.1447 2.0829 H 1 noname 0.0254 80 H33 -3.4159 5.5696 6.7740 H 1 noname 0.0622 81 H34 -6.0401 0.8741 11.0541 H 1 noname 0.0506 82 H35 -5.6883 -0.8357 10.7062 H 1 noname 0.0506 83 H36 -8.0726 -0.5228 11.3114 H 1 noname 0.0248 84 H37 -8.2597 0.6372 9.9744 H 1 noname 0.0248 85 H38 -7.9079 -1.0726 9.6265 H 1 noname 0.0248 @BOND 1 1 13 1 2 1 19 1 3 2 19 1 4 2 22 1 5 3 19 2 6 4 22 1 7 4 27 1 8 5 26 1 9 5 39 1 10 6 27 2 11 7 20 1 12 7 21 1 13 7 26 1 14 8 23 1 15 8 26 2 16 9 10 1 17 9 42 2 18 10 12 1 19 10 46 1 20 11 12 2 21 11 42 1 22 13 14 1 23 13 15 1 24 13 48 1 25 14 16 1 26 14 49 1 27 14 50 1 28 15 17 1 29 15 51 1 30 15 52 1 31 16 18 1 32 16 55 1 33 16 56 1 34 17 18 1 35 17 53 1 36 17 54 1 37 18 57 1 38 18 58 1 39 20 23 1 40 20 24 2 41 21 25 1 42 21 59 1 43 21 60 1 44 22 30 1 45 22 61 1 46 23 28 2 47 24 27 1 48 24 29 1 49 25 31 2 50 25 32 1 51 28 34 1 52 28 62 1 53 29 34 2 54 29 63 1 55 30 64 1 56 30 65 1 57 30 66 1 58 31 35 1 59 31 67 1 60 32 36 2 61 32 68 1 62 33 35 2 63 33 36 1 64 33 37 1 65 34 69 1 66 35 70 1 67 36 71 1 68 37 38 1 69 37 40 2 70 38 41 2 71 38 42 1 72 39 44 1 73 39 72 1 74 39 73 1 75 40 43 1 76 40 74 1 77 41 45 1 78 41 75 1 79 43 45 2 80 43 76 1 81 44 77 1 82 44 78 1 83 44 79 1 84 45 80 1 85 46 47 1 86 46 81 1 87 46 82 1 88 47 83 1 89 47 84 1 90 47 85 1 @SUBSTRUCTURE 1 noname 1