@MOLECULE 115969 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 3.6926 2.7939 -2.7303 O.2 1 noname -0.2946 2 C1 4.8447 2.5750 -2.2974 C.2 1 noname 0.0159 3 N1 5.1862 1.3108 -1.5878 N.3 1 noname -0.0660 4 C2 5.9274 3.5501 -2.4631 C.2 1 noname -0.0086 5 C3 3.9184 0.5274 -1.4659 C.3 1 noname 0.0189 6 C4 6.0458 1.4186 -0.3444 C.3 1 noname 0.0189 7 C5 7.0359 3.3032 -3.3336 C.2 1 noname -0.0069 8 C6 5.7953 4.6939 -1.6244 C.2 1 noname -0.0110 9 C7 3.1335 0.7146 -0.1198 C.3 1 noname 0.0116 10 C8 5.3018 1.3381 1.0283 C.3 1 noname 0.0116 11 C9 8.0976 4.2543 -3.3080 C.2 1 noname -0.0240 12 C10 7.0777 2.1334 -4.2062 C.3 1 noname 0.0087 13 C11 6.8571 5.6224 -1.6189 C.2 1 noname -0.0274 14 N2 3.8360 1.5848 0.8814 N.3 1 noname -0.3004 15 C12 8.0229 5.4013 -2.4386 C.2 1 noname -0.0146 16 C13 3.1659 1.5023 2.2056 C.3 1 noname 0.0012 17 C14 9.0958 6.3741 -2.3197 C.2 1 noname 0.0474 18 C15 1.8571 2.3185 2.2984 C.3 1 noname -0.0286 19 N3 9.2525 7.0123 -1.0993 N.2 1 noname -0.2232 20 C16 10.0066 6.7372 -3.3850 C.2 1 noname 0.0397 21 C17 1.0971 1.9656 3.6204 C.3 1 noname -0.0492 22 C18 2.1038 3.8394 2.0266 C.3 1 noname -0.0492 23 C19 10.1949 7.9712 -0.8609 C.2 1 noname 0.0453 24 C20 10.0383 6.2469 -4.5847 C.1 1 noname -0.0102 25 C21 10.9699 7.7397 -3.1135 C.2 1 noname 0.0368 26 C22 0.1667 3.0824 4.1774 C.3 1 noname -0.0530 27 C23 2.0850 4.7538 3.2799 C.3 1 noname -0.0530 28 N4 11.0306 8.3192 -1.8760 N.2 1 noname -0.2318 29 C24 10.1157 5.8169 -5.6981 C.1 1 noname -0.0269 30 C25 11.9011 8.1557 -4.1582 C.3 1 noname 0.0467 31 C26 0.8448 4.4943 4.1964 C.3 1 noname -0.0533 32 C27 10.2178 5.3597 -6.9118 C.2 1 noname -0.0258 33 C28 11.7194 9.6489 -4.4383 C.3 1 noname -0.0597 34 C29 9.4062 4.2816 -7.3434 C.2 1 noname 0.0129 35 C30 11.1334 5.9240 -7.8394 C.2 1 noname -0.0243 36 N5 9.5358 3.8278 -8.6452 N.2 1 noname -0.2633 37 C31 11.2778 5.4656 -9.1856 C.2 1 noname -0.0315 38 C32 10.4240 4.3728 -9.5596 C.2 1 noname 0.0173 39 N6 10.4864 3.8760 -10.8025 N.3 1 noname -0.1209 40 H1 3.2770 0.9223 -2.2539 H 1 noname 0.0449 41 H2 4.2378 -0.5144 -1.4940 H 1 noname 0.0449 42 H3 6.6958 0.5445 -0.3830 H 1 noname 0.0449 43 H4 6.4749 2.4194 -0.3928 H 1 noname 0.0449 44 H5 4.9111 4.8533 -1.0073 H 1 noname 0.0631 45 H6 2.2171 1.2516 -0.3647 H 1 noname 0.0444 46 H7 3.0806 -0.2676 0.3500 H 1 noname 0.0444 47 H8 5.3890 0.3101 1.3802 H 1 noname 0.0444 48 H9 5.6737 2.1579 1.6428 H 1 noname 0.0444 49 H10 8.9645 4.1049 -3.9517 H 1 noname 0.0632 50 H11 7.1100 1.2285 -3.5995 H 1 noname 0.0280 51 H12 6.1877 2.1174 -4.8353 H 1 noname 0.0280 52 H13 7.9665 2.1809 -4.8353 H 1 noname 0.0280 53 H14 6.7772 6.5055 -0.9851 H 1 noname 0.0629 54 H15 2.8870 0.4545 2.3171 H 1 noname 0.0433 55 H16 3.8660 1.9574 2.9062 H 1 noname 0.0433 56 H17 1.1867 2.0219 1.4917 H 1 noname 0.0316 57 H18 0.4346 1.1384 3.3654 H 1 noname 0.0270 58 H19 1.8710 1.8310 4.3761 H 1 noname 0.0270 59 H20 3.1192 3.9072 1.6362 H 1 noname 0.0270 60 H21 1.2624 4.1693 1.4172 H 1 noname 0.0270 61 H22 10.2781 8.4473 0.1161 H 1 noname 0.1061 62 H23 -0.6646 3.1553 3.4760 H 1 noname 0.0267 63 H24 -0.0205 2.8225 5.2192 H 1 noname 0.0267 64 H25 2.9609 4.4762 3.8664 H 1 noname 0.0267 65 H26 1.9800 5.7723 2.9061 H 1 noname 0.0267 66 H27 12.8992 8.0178 -3.7424 H 1 noname 0.0329 67 H28 11.6053 7.6139 -5.0566 H 1 noname 0.0329 68 H29 0.0791 5.1744 3.8232 H 1 noname 0.0266 69 H30 1.2245 4.6056 5.2120 H 1 noname 0.0266 70 H31 11.6536 10.1902 -3.4945 H 1 noname 0.0234 71 H32 12.5711 10.0176 -5.0099 H 1 noname 0.0234 72 H33 10.8042 9.8026 -5.0099 H 1 noname 0.0234 73 H34 8.6866 3.8045 -6.6780 H 1 noname 0.0853 74 H35 11.7573 6.7512 -7.5007 H 1 noname 0.0637 75 H36 11.9883 5.9172 -9.8779 H 1 noname 0.0656 76 H37 9.6364 3.6888 -11.3148 H 1 noname 0.1257 77 H38 11.3835 3.6888 -11.2270 H 1 noname 0.1257 @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 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 2 27 21 26 1 28 22 27 1 29 23 28 2 30 24 29 3 31 25 30 1 32 25 28 1 33 26 31 1 34 27 31 1 35 29 32 1 36 30 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 12 52 1 57 13 53 1 58 16 54 1 59 16 55 1 60 18 56 1 61 21 57 1 62 21 58 1 63 22 59 1 64 22 60 1 65 23 61 1 66 26 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 30 66 1 71 30 67 1 72 31 68 1 73 31 69 1 74 33 70 1 75 33 71 1 76 33 72 1 77 34 73 1 78 35 74 1 79 37 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1