@MOLECULE 50314343 82 88 1 SMALL USER_CHARGES @ATOM 1 O1 1.8914 -1.2926 -0.0496 O.2 1 noname -0.2814 2 C1 1.2865 -0.2172 -0.2496 C.2 1 noname 0.1034 3 C2 0.0745 0.3211 0.3381 C.2 1 noname 0.0282 4 C3 1.5723 0.8835 -1.1387 C.2 1 noname 0.0581 5 C4 -0.2883 1.4983 -0.3424 C.2 1 noname 0.0458 6 C5 -0.6825 -0.1509 1.4290 C.2 1 noname 0.0207 7 O2 0.6018 1.8010 -1.3054 O.3 1 noname -0.1846 8 C6 2.7701 0.9856 -1.7325 C.2 1 noname 0.0299 9 C7 -1.4426 2.2648 -0.0313 C.2 1 noname -0.0014 10 C8 -1.8339 0.6441 1.7696 C.2 1 noname -0.0134 11 C9 3.2777 2.0099 -2.5238 C.2 1 noname -0.0168 12 C10 -2.2122 1.8013 1.0518 C.2 1 noname -0.0026 13 N1 -2.6959 0.4441 2.8034 N.3 1 noname -0.1269 14 C11 4.4447 2.0136 -3.2979 C.2 1 noname -0.0337 15 C12 2.7562 3.3026 -2.6406 C.2 1 noname -0.0980 16 C13 -2.4093 -0.4013 3.8916 C.2 1 noname 0.1208 17 C14 5.4169 1.0332 -3.6608 C.2 1 noname -0.0062 18 C15 4.5895 3.3202 -3.7797 C.2 1 noname 0.0770 19 N2 3.5584 4.0747 -3.3935 N.3 1 noname -0.0242 20 O3 -1.3307 -1.0303 3.9502 O.2 1 noname -0.2543 21 N3 -3.3783 -0.5189 4.9188 N.3 1 noname -0.1180 22 N4 5.2569 -0.2781 -3.2975 N.3 1 noname -0.1279 23 C16 6.5380 1.4384 -4.4635 C.2 1 noname -0.0626 24 N5 5.6720 3.6721 -4.5345 N.2 1 noname -0.2869 25 C17 3.3492 5.4313 -3.7159 C.3 1 noname -0.0597 26 C18 -3.1689 -1.3115 6.0245 C.2 1 noname 0.0128 27 C19 4.0398 -0.9690 -3.7235 C.3 1 noname 0.0038 28 C20 6.3107 -0.9833 -2.5925 C.3 1 noname 0.0038 29 C21 6.6523 2.7840 -4.8845 C.2 1 noname -0.0081 30 C22 -4.2111 -1.3928 7.0177 C.2 1 noname 0.0221 31 C23 -1.9792 -2.0823 6.2854 C.2 1 noname -0.0159 32 C24 4.1760 -2.4906 -3.9836 C.3 1 noname -0.0288 33 C25 6.8031 -2.1478 -3.4922 C.3 1 noname -0.0288 34 N6 -3.9715 -2.1918 8.1088 N.2 1 noname -0.2473 35 C26 -1.7385 -2.9052 7.4138 C.2 1 noname -0.0194 36 C27 5.6551 -2.8677 -4.2837 C.3 1 noname 0.0353 37 C28 -2.8228 -2.9154 8.3266 C.2 1 noname -0.0041 38 C29 5.8033 -4.3817 -4.1092 C.2 1 noname 0.0442 39 O4 4.9879 -5.0445 -3.4323 O.2 1 noname -0.2941 40 N7 6.9504 -5.0212 -4.7756 N.3 1 noname -0.0674 41 C30 7.2811 -6.3424 -4.1863 C.3 1 noname 0.0186 42 C31 7.4816 -4.5146 -6.0833 C.3 1 noname 0.0186 43 C32 8.4329 -7.1091 -4.8897 C.3 1 noname 0.0113 44 C33 8.1024 -5.6144 -6.9698 C.3 1 noname 0.0113 45 N8 8.9424 -6.5560 -6.1827 N.3 1 noname -0.3037 46 C34 9.3812 -7.6536 -7.0430 C.3 1 noname -0.0132 47 H1 -0.4005 -1.0568 1.9656 H 1 noname 0.0648 48 H2 3.4138 0.1255 -1.5482 H 1 noname 0.0658 49 H3 -1.7218 3.1572 -0.5915 H 1 noname 0.0651 50 H4 -3.1122 2.3453 1.3383 H 1 noname 0.0640 51 H5 -3.5757 0.9384 2.7618 H 1 noname 0.1385 52 H6 1.8303 3.6669 -2.1956 H 1 noname 0.0798 53 H7 -4.2533 -0.0179 4.8605 H 1 noname 0.1385 54 H8 7.3057 0.7215 -4.7546 H 1 noname 0.0655 55 H9 3.2595 6.0131 -2.7986 H 1 noname 0.0436 56 H10 4.1928 5.8003 -4.2992 H 1 noname 0.0436 57 H11 2.4336 5.5291 -4.2992 H 1 noname 0.0436 58 H12 3.3606 -0.8591 -2.8781 H 1 noname 0.0435 59 H13 3.7950 -0.5118 -4.6822 H 1 noname 0.0435 60 H14 7.1272 -0.2693 -2.4844 H 1 noname 0.0435 61 H15 5.8419 -1.4132 -1.7074 H 1 noname 0.0435 62 H16 7.4955 3.1363 -5.4784 H 1 noname 0.0840 63 H17 -5.1600 -0.8614 6.9453 H 1 noname 0.0856 64 H18 -1.1754 -2.0382 5.5505 H 1 noname 0.0640 65 H19 3.9114 -2.9880 -3.0505 H 1 noname 0.0287 66 H20 3.6112 -2.7001 -4.8920 H 1 noname 0.0287 67 H21 7.4442 -1.6870 -4.2437 H 1 noname 0.0287 68 H22 7.2120 -2.8930 -2.8099 H 1 noname 0.0287 69 H23 -0.8182 -3.4697 7.5637 H 1 noname 0.0639 70 H24 5.8035 -2.5300 -5.3094 H 1 noname 0.0398 71 H25 -2.7707 -3.5081 9.2399 H 1 noname 0.0839 72 H26 7.6317 -6.1153 -3.1795 H 1 noname 0.0449 73 H27 6.3809 -6.9406 -4.3280 H 1 noname 0.0449 74 H28 6.6111 -4.1401 -6.6218 H 1 noname 0.0449 75 H29 8.2935 -3.8363 -5.8207 H 1 noname 0.0449 76 H30 9.2870 -7.0455 -4.2155 H 1 noname 0.0443 77 H31 8.0214 -8.0823 -5.1577 H 1 noname 0.0443 78 H32 7.2776 -6.2124 -7.3574 H 1 noname 0.0443 79 H33 8.7863 -5.1181 -7.6584 H 1 noname 0.0443 80 H34 9.7147 -8.4879 -6.4260 H 1 noname 0.0394 81 H35 8.5516 -7.9760 -7.6723 H 1 noname 0.0394 82 H36 10.2044 -7.3152 -7.6723 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 45 1 52 45 46 1 53 6 47 1 54 8 48 1 55 9 49 1 56 12 50 1 57 13 51 1 58 15 52 1 59 21 53 1 60 23 54 1 61 25 55 1 62 25 56 1 63 25 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 28 61 1 68 29 62 1 69 30 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 35 69 1 76 36 70 1 77 37 71 1 78 41 72 1 79 41 73 1 80 42 74 1 81 42 75 1 82 43 76 1 83 43 77 1 84 44 78 1 85 44 79 1 86 46 80 1 87 46 81 1 88 46 82 1 @SUBSTRUCTURE 1 noname 1