@MOLECULE 50349620 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 0.8100 -10.3157 -3.9646 O.2 1 noname -0.2544 2 C1 0.9164 -10.3277 -5.2100 C.2 1 noname 0.1202 3 N1 0.7068 -9.1018 -5.8893 N.3 1 noname -0.1234 4 N2 1.2338 -11.5572 -5.8160 N.3 1 noname -0.1233 5 C2 0.1741 -8.0375 -5.2117 C.2 1 noname -0.0020 6 C3 1.2956 -12.7211 -5.1117 C.2 1 noname -0.0053 7 C4 -0.8190 -8.2121 -4.1835 C.2 1 noname -0.0215 8 C5 0.6965 -6.7562 -5.5674 C.2 1 noname -0.0215 9 C6 1.8747 -13.7880 -5.8505 C.2 1 noname -0.0198 10 C7 0.8267 -12.8851 -3.7445 C.2 1 noname -0.0198 11 C8 -1.2570 -7.0840 -3.4683 C.2 1 noname -0.0104 12 C9 0.2339 -5.6128 -4.8470 C.2 1 noname -0.0104 13 C10 2.0132 -15.0549 -5.2141 C.2 1 noname -0.0099 14 C11 0.9542 -14.1399 -3.1129 C.2 1 noname -0.0099 15 C12 -0.7349 -5.7909 -3.7966 C.2 1 noname -0.0177 16 C13 1.5469 -15.1917 -3.8681 C.2 1 noname -0.0110 17 C14 -1.2299 -4.6683 -3.0608 C.2 1 noname 0.0919 18 C15 1.7325 -16.4579 -3.1782 C.2 1 noname 0.0106 19 N3 -0.8768 -3.3654 -3.3071 N.2 1 noname -0.2032 20 N4 -2.1331 -4.8842 -2.0650 N.2 1 noname -0.2215 21 O2 2.3136 -16.5562 -2.0758 O.2 1 noname -0.2964 22 N5 1.1757 -17.6073 -3.8943 N.3 1 noname -0.0772 23 C16 -1.3972 -2.3241 -2.6025 C.2 1 noname 0.1320 24 C17 -2.6915 -3.8821 -1.3487 C.2 1 noname 0.1087 25 C18 1.9397 -18.7114 -3.3957 C.3 1 noname 0.0158 26 O3 -1.0254 -1.0532 -2.8658 O.3 1 noname -0.2063 27 N6 -2.3066 -2.6010 -1.6212 N.2 1 noname -0.1900 28 N7 -3.6145 -4.2489 -0.4091 N.3 1 noname -0.0525 29 C19 1.4378 -19.9718 -4.1024 C.3 1 noname 0.0113 30 C20 0.0987 -0.7138 -2.0672 C.3 1 noname 0.0456 31 C21 -3.4558 -3.8185 0.9652 C.3 1 noname 0.0296 32 C22 -4.6568 -5.1948 -0.7856 C.3 1 noname 0.0296 33 N8 1.3357 -21.1786 -3.2862 N.3 1 noname -0.3020 34 C23 -3.6945 -4.9989 1.9649 C.3 1 noname 0.0600 35 C24 -4.5552 -6.4547 0.1362 C.3 1 noname 0.0600 36 C25 1.5529 -22.2442 -4.3040 C.3 1 noname -0.0017 37 C26 0.1331 -21.1578 -2.3987 C.3 1 noname -0.0017 38 O4 -3.6635 -6.2892 1.2743 O.3 1 noname -0.3786 39 C27 0.7016 -23.5254 -4.1242 C.3 1 noname -0.0403 40 C28 -1.0842 -21.9593 -2.9083 C.3 1 noname -0.0403 41 C29 -0.7248 -23.3561 -3.4964 C.3 1 noname -0.0509 42 H1 0.9393 -8.9856 -6.8653 H 1 noname 0.1385 43 H2 1.4269 -11.6068 -6.8061 H 1 noname 0.1385 44 H3 -1.2363 -9.1912 -3.9483 H 1 noname 0.0639 45 H4 1.4293 -6.6537 -6.3678 H 1 noname 0.0639 46 H5 2.2041 -13.6384 -6.8787 H 1 noname 0.0639 47 H6 0.3768 -12.0620 -3.1894 H 1 noname 0.0639 48 H7 -1.9901 -7.2099 -2.6715 H 1 noname 0.0630 49 H8 0.6137 -4.6215 -5.0946 H 1 noname 0.0630 50 H9 2.4632 -15.8956 -5.7421 H 1 noname 0.0631 51 H10 0.6107 -14.2897 -2.0893 H 1 noname 0.0631 52 H11 0.4325 -17.6328 -4.5777 H 1 noname 0.1313 53 H12 2.9689 -18.5321 -3.7064 H 1 noname 0.0446 54 H13 1.6967 -18.7937 -2.3363 H 1 noname 0.0446 55 H14 0.4114 -19.7630 -4.4041 H 1 noname 0.0443 56 H15 2.1876 -20.2178 -4.8543 H 1 noname 0.0443 57 H16 -0.1670 -0.7941 -1.0131 H 1 noname 0.0536 58 H17 0.9202 -1.3955 -2.2877 H 1 noname 0.0536 59 H18 0.4057 0.3085 -2.2877 H 1 noname 0.0536 60 H19 -2.4106 -3.5201 1.0474 H 1 noname 0.0459 61 H20 -4.2461 -3.0847 1.1232 H 1 noname 0.0459 62 H21 -5.6007 -4.6937 -0.5711 H 1 noname 0.0459 63 H22 -4.4219 -5.5014 -1.8049 H 1 noname 0.0459 64 H23 -2.8505 -5.0232 2.6542 H 1 noname 0.0580 65 H24 -4.7100 -4.9049 2.3497 H 1 noname 0.0580 66 H25 -5.5380 -6.6063 0.5826 H 1 noname 0.0580 67 H26 -4.0963 -7.2482 -0.4536 H 1 noname 0.0580 68 H27 1.2338 -21.7962 -5.2450 H 1 noname 0.0430 69 H28 2.5912 -22.5472 -4.1690 H 1 noname 0.0430 70 H29 0.4557 -21.6489 -1.4806 H 1 noname 0.0430 71 H30 -0.1796 -20.1139 -2.3775 H 1 noname 0.0430 72 H31 0.5297 -23.8908 -5.1366 H 1 noname 0.0279 73 H32 1.2596 -24.1339 -3.4125 H 1 noname 0.0279 74 H33 -1.6968 -22.1536 -2.0280 H 1 noname 0.0279 75 H34 -1.4901 -21.3805 -3.7379 H 1 noname 0.0279 76 H35 -1.4203 -23.5005 -4.3232 H 1 noname 0.0267 77 H36 -0.7442 -24.0340 -2.6431 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 31 34 1 37 32 35 1 38 33 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 36 39 1 43 37 40 1 44 39 41 1 45 40 41 1 46 3 42 1 47 4 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 22 52 1 57 25 53 1 58 25 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 37 70 1 75 37 71 1 76 39 72 1 77 39 73 1 78 40 74 1 79 40 75 1 80 41 76 1 81 41 77 1 @SUBSTRUCTURE 1 noname 1