@MOLECULE 91864515 71 72 1 SMALL USER_CHARGES @ATOM 1 S1 7.0077 -15.2465 0.7840 S.3 1 noname -0.0916 2 S2 7.8018 -15.4813 2.7395 S.3 1 noname -0.0927 3 O1 -3.1886 -5.3155 -4.7228 O.2 1 noname -0.2898 4 O2 2.9902 -10.3106 -3.3300 O.2 1 noname -0.2964 5 O3 -3.5102 -6.6215 -7.9622 O.3 1 noname -0.2138 6 O4 -2.6186 -5.2281 -9.4906 O.2 1 noname -0.2494 7 O5 0.3851 -6.5586 -1.9261 O.2 1 noname -0.2911 8 N1 -1.6426 -5.1255 -6.3373 N.3 1 noname -0.0655 9 N2 -0.0579 -6.3941 -4.2807 N.3 1 noname -0.0671 10 N3 1.8475 -8.5911 -2.1166 N.3 1 noname -0.0742 11 N4 -1.5826 -2.5409 -2.6377 N.3 1 noname -0.0483 12 N5 -2.3850 0.3822 -11.1351 N.3 1 noname -0.3304 13 N6 -1.9066 -0.8792 -4.0258 N.2 1 noname -0.2418 14 C1 6.0785 -13.7351 1.2178 C.3 1 noname 0.0160 15 C2 5.5266 -13.1357 -0.0618 C.3 1 noname -0.0404 16 C3 4.5869 -11.9505 0.1703 C.3 1 noname -0.0517 17 C4 7.0419 -12.8869 2.1143 C.3 1 noname -0.0305 18 C5 4.0748 -11.4222 -1.1649 C.3 1 noname -0.0450 19 C6 7.6807 -13.7131 3.2699 C.3 1 noname 0.0048 20 C7 -2.5206 -4.5130 -7.2549 C.3 1 noname 0.0999 21 C8 -1.8300 -3.3065 -7.8940 C.3 1 noname -0.0277 22 C9 3.1983 -10.2058 -0.8805 C.3 1 noname 0.0212 23 C10 -0.8882 -5.2191 -3.9519 C.3 1 noname 0.0930 24 C11 -2.7827 -2.6418 -8.8897 C.3 1 noname -0.0501 25 C12 -2.0921 -1.4353 -9.5287 C.3 1 noname -0.0408 26 C13 -0.0323 -3.9229 -4.0076 C.3 1 noname 0.0113 27 C14 -1.9845 -5.2224 -5.0453 C.2 1 noname 0.0498 28 C15 2.7020 -9.7554 -2.2478 C.2 1 noname 0.0396 29 C16 -3.0449 -0.7707 -10.5245 C.3 1 noname -0.0076 30 C17 -2.8852 -5.4718 -8.2939 C.2 1 noname 0.1440 31 C18 -0.8446 -2.7391 -3.7374 C.2 1 noname -0.0675 32 C19 1.3942 -8.1926 -3.4409 C.3 1 noname 0.0766 33 C20 0.5473 -6.9895 -3.0883 C.2 1 noname 0.0478 34 C21 -1.0513 -1.6969 -4.6376 C.2 1 noname 0.0121 35 C22 -2.2304 -1.3875 -2.8172 C.2 1 noname -0.0518 36 H1 5.2662 -14.0198 1.8866 H 1 noname 0.0425 37 H2 5.0055 -13.9070 -0.6290 H 1 noname 0.0278 38 H3 6.3486 -12.8225 -0.7055 H 1 noname 0.0278 39 H4 3.7434 -12.2700 0.7823 H 1 noname 0.0267 40 H5 5.0897 -11.1541 0.7191 H 1 noname 0.0267 41 H6 6.4980 -12.0393 2.5313 H 1 noname 0.0287 42 H7 7.8548 -12.5544 1.4688 H 1 noname 0.0287 43 H8 3.4796 -12.1920 -1.6561 H 1 noname 0.0271 44 H9 4.8915 -11.1215 -1.8211 H 1 noname 0.0271 45 H10 7.0523 -13.6423 4.1577 H 1 noname 0.0389 46 H11 8.6636 -13.2913 3.4797 H 1 noname 0.0389 47 H12 -3.4191 -4.1832 -6.7334 H 1 noname 0.0578 48 H13 -1.5578 -2.5907 -7.1183 H 1 noname 0.0288 49 H14 -0.9315 -3.6363 -8.4155 H 1 noname 0.0288 50 H15 2.3492 -10.5054 -0.2663 H 1 noname 0.0361 51 H16 3.7102 -9.3872 -0.3745 H 1 noname 0.0361 52 H17 -1.3859 -5.2974 -2.9695 H 1 noname 0.0570 53 H18 -3.6812 -2.3121 -8.3682 H 1 noname 0.0268 54 H19 -3.0549 -3.3576 -9.6654 H 1 noname 0.0268 55 H20 -1.8200 -0.7196 -8.7531 H 1 noname 0.0279 56 H21 -1.1936 -1.7651 -10.0503 H 1 noname 0.0279 57 H22 0.4259 -3.8320 -4.9924 H 1 noname 0.0351 58 H23 0.7041 -4.0294 -3.2109 H 1 noname 0.0351 59 H24 -0.7910 -5.4768 -6.6413 H 1 noname 0.1319 60 H25 0.0715 -6.7319 -5.1807 H 1 noname 0.1318 61 H26 -3.9434 -0.4409 -10.0029 H 1 noname 0.0425 62 H27 -3.3171 -1.4865 -11.3001 H 1 noname 0.0425 63 H28 0.7592 -8.9742 -3.8580 H 1 noname 0.0529 64 H29 2.1746 -8.0269 -4.1836 H 1 noname 0.0529 65 H30 1.6163 -8.1507 -1.2838 H 1 noname 0.1315 66 H31 -1.6359 -3.1216 -1.8626 H 1 noname 0.1534 67 H32 -0.6381 -1.5843 -5.5633 H 1 noname 0.0856 68 H33 -3.0214 0.8262 -11.8002 H 1 noname 0.1184 69 H34 -2.1298 1.0533 -10.4078 H 1 noname 0.1184 70 H35 -2.8689 -0.9582 -2.1475 H 1 noname 0.1013 71 H36 -3.3765 -7.4262 -8.5052 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 14 1 3 2 19 1 4 3 27 2 5 4 28 2 6 5 30 1 7 5 71 1 8 6 30 2 9 7 33 2 10 20 8 1 11 8 27 1 12 8 59 1 13 23 9 1 14 9 33 1 15 9 60 1 16 10 28 1 17 10 32 1 18 10 65 1 19 11 31 1 20 11 35 1 21 11 66 1 22 12 29 1 23 12 68 1 24 12 69 1 25 13 34 1 26 13 35 2 27 14 15 1 28 14 17 1 29 14 36 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 18 1 34 16 39 1 35 16 40 1 36 17 19 1 37 17 41 1 38 17 42 1 39 18 22 1 40 18 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 20 21 1 45 20 30 1 46 20 47 1 47 21 24 1 48 21 48 1 49 21 49 1 50 22 28 1 51 22 50 1 52 22 51 1 53 23 26 1 54 23 27 1 55 23 52 1 56 24 25 1 57 24 53 1 58 24 54 1 59 25 29 1 60 25 55 1 61 25 56 1 62 26 31 1 63 26 57 1 64 26 58 1 65 29 61 1 66 29 62 1 67 31 34 2 68 32 33 1 69 32 63 1 70 32 64 1 71 34 67 1 72 35 70 1 @SUBSTRUCTURE 1 noname 1