@MOLECULE 50314319 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 7.7047 -10.8841 -2.6985 O.2 1 noname -0.2814 2 C1 8.1796 -11.7057 -3.5122 C.2 1 noname 0.1034 3 C2 8.9710 -12.9075 -3.3394 C.2 1 noname 0.0282 4 C3 8.1319 -11.7888 -4.9447 C.2 1 noname 0.0581 5 C4 9.3852 -13.4592 -4.5559 C.2 1 noname 0.0458 6 C5 9.3427 -13.5056 -2.1310 C.2 1 noname 0.0207 7 O2 8.9092 -12.7144 -5.5526 O.3 1 noname -0.1846 8 C6 7.3077 -10.9942 -5.6275 C.2 1 noname 0.0299 9 C7 10.1987 -14.6179 -4.6859 C.2 1 noname -0.0014 10 C8 10.1548 -14.6954 -2.2309 C.2 1 noname -0.0134 11 C9 7.0039 -11.0198 -6.9853 C.2 1 noname -0.0168 12 C10 10.5775 -15.2353 -3.4769 C.2 1 noname -0.0026 13 N1 10.5970 -15.4413 -1.1935 N.3 1 noname -0.1269 14 C11 6.2443 -10.1057 -7.7138 C.2 1 noname -0.0337 15 C12 7.3040 -12.0655 -7.8712 C.2 1 noname -0.0980 16 C13 9.8160 -15.4639 -0.0423 C.2 1 noname 0.1208 17 C14 5.6468 -8.8146 -7.4649 C.2 1 noname -0.0062 18 C15 6.0681 -10.7057 -8.9776 C.2 1 noname 0.0770 19 N2 6.7286 -11.8636 -9.0655 N.3 1 noname -0.0242 20 O3 8.7099 -14.8824 -0.0747 O.2 1 noname -0.2543 21 N3 10.1879 -16.0943 1.1471 N.3 1 noname -0.1180 22 N4 5.8167 -8.0882 -6.2919 N.3 1 noname -0.1279 23 C16 4.8658 -8.2399 -8.5245 C.2 1 noname -0.0626 24 N5 5.3013 -10.1180 -9.9380 N.2 1 noname -0.2869 25 C17 6.8057 -12.7074 -10.1925 C.3 1 noname -0.0597 26 C18 9.3268 -16.0207 2.2026 C.2 1 noname 0.0128 27 C19 7.1653 -7.7711 -5.8228 C.3 1 noname 0.0038 28 C20 4.6683 -7.5370 -5.5787 C.3 1 noname 0.0038 29 C21 4.6893 -8.9109 -9.7544 C.2 1 noname -0.0081 30 C22 9.7664 -16.7225 3.3562 C.2 1 noname 0.0221 31 C23 8.0543 -15.3327 2.2797 C.2 1 noname -0.0159 32 C24 7.3408 -6.4158 -5.0596 C.3 1 noname -0.0288 33 C25 4.7420 -5.9805 -5.5843 C.3 1 noname -0.0288 34 N6 8.9458 -16.6867 4.4411 N.2 1 noname -0.2473 35 C26 7.2081 -15.3013 3.4112 C.2 1 noname -0.0194 36 C27 6.1678 -5.4086 -5.2986 C.3 1 noname 0.0353 37 C28 7.7406 -16.0336 4.5086 C.2 1 noname -0.0041 38 C29 6.1003 -4.4670 -4.1848 C.2 1 noname 0.0434 39 O4 6.2361 -3.2420 -4.3929 O.2 1 noname -0.2943 40 N7 5.8927 -4.9161 -2.9395 N.3 1 noname -0.0696 41 C30 5.8275 -4.0068 -1.8639 C.3 1 noname 0.0029 42 C31 5.7395 -6.2979 -2.7048 C.3 1 noname 0.0029 43 C32 4.3798 -3.5526 -1.6670 C.3 1 noname -0.0519 44 C33 6.8336 -6.7772 -1.7487 C.3 1 noname -0.0519 45 H1 9.0231 -13.0761 -1.1815 H 1 noname 0.0648 46 H2 6.8283 -10.2383 -5.0054 H 1 noname 0.0658 47 H3 10.5128 -15.0091 -5.6535 H 1 noname 0.0651 48 H4 11.1979 -16.1310 -3.5055 H 1 noname 0.0640 49 H5 11.4637 -15.9537 -1.2742 H 1 noname 0.1385 50 H6 7.9177 -12.9400 -7.6550 H 1 noname 0.0798 51 H7 11.0611 -16.5929 1.2420 H 1 noname 0.1385 52 H8 4.3934 -7.2666 -8.3914 H 1 noname 0.0655 53 H9 6.7836 -13.7482 -9.8693 H 1 noname 0.0436 54 H10 5.9586 -12.5132 -10.8504 H 1 noname 0.0436 55 H11 7.7344 -12.5132 -10.7290 H 1 noname 0.0436 56 H12 7.3849 -8.5626 -5.1063 H 1 noname 0.0435 57 H13 7.7480 -7.6895 -6.7404 H 1 noname 0.0435 58 H14 3.7943 -7.8319 -6.1595 H 1 noname 0.0435 59 H15 4.7759 -7.8726 -4.5473 H 1 noname 0.0435 60 H16 4.0822 -8.4980 -10.5600 H 1 noname 0.0840 61 H17 10.7061 -17.2725 3.4074 H 1 noname 0.0856 62 H18 7.7006 -14.7876 1.4046 H 1 noname 0.0640 63 H19 7.3099 -6.6639 -3.9987 H 1 noname 0.0287 64 H20 8.2284 -5.9465 -5.4839 H 1 noname 0.0287 65 H21 4.4982 -5.6767 -6.6023 H 1 noname 0.0287 66 H22 4.1178 -5.6521 -4.7532 H 1 noname 0.0287 67 H23 6.2548 -14.7732 3.4348 H 1 noname 0.0639 68 H24 6.4398 -4.8671 -6.2047 H 1 noname 0.0398 69 H25 7.1965 -16.0976 5.4509 H 1 noname 0.0839 70 H26 6.1270 -4.5776 -0.9850 H 1 noname 0.0432 71 H27 6.4143 -3.1441 -2.1794 H 1 noname 0.0432 72 H28 4.7787 -6.4000 -2.2002 H 1 noname 0.0432 73 H29 5.9006 -6.7744 -3.6718 H 1 noname 0.0432 74 H30 4.1622 -3.4843 -0.6012 H 1 noname 0.0243 75 H31 4.2393 -2.5758 -2.1298 H 1 noname 0.0243 76 H32 3.7065 -4.2741 -2.1298 H 1 noname 0.0243 77 H33 6.5053 -6.6334 -0.7194 H 1 noname 0.0243 78 H34 7.0305 -7.8351 -1.9229 H 1 noname 0.0243 79 H35 7.7447 -6.2047 -1.9229 H 1 noname 0.0243 @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 6 45 1 51 8 46 1 52 9 47 1 53 12 48 1 54 13 49 1 55 15 50 1 56 21 51 1 57 23 52 1 58 25 53 1 59 25 54 1 60 25 55 1 61 27 56 1 62 27 57 1 63 28 58 1 64 28 59 1 65 29 60 1 66 30 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 35 67 1 73 36 68 1 74 37 69 1 75 41 70 1 76 41 71 1 77 42 72 1 78 42 73 1 79 43 74 1 80 43 75 1 81 43 76 1 82 44 77 1 83 44 78 1 84 44 79 1 @SUBSTRUCTURE 1 noname 1