@MOLECULE 119025831 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7014 2.7379 2.1302 O.3 1 noname -0.2735 2 O2 -8.1372 -0.6121 7.1773 O.3 1 noname -0.2252 3 O3 -6.7133 -1.5305 8.2762 O.2 1 noname -0.2562 4 N1 -7.8096 4.9892 0.1119 N.3 1 noname -0.3070 5 N2 -7.0127 -1.2771 7.1793 N.2 1 noname -0.2095 6 C1 -6.5646 -2.1677 5.1094 C.2 1 noname 0.0004 7 C2 -6.4059 -0.8733 4.3914 C.2 1 noname -0.0484 8 C3 -6.4363 -3.3717 4.3842 C.2 1 noname -0.0374 9 C4 -6.8796 -2.3457 6.4321 C.2 1 noname 0.0152 10 C5 -6.5849 4.4969 0.7406 C.3 1 noname 0.0217 11 C6 -6.1452 -0.8560 2.9774 C.2 1 noname -0.0296 12 C7 -6.4716 0.4621 4.9319 C.2 1 noname -0.0296 13 C8 -5.9743 1.5950 2.8251 C.2 1 noname 0.0076 14 C9 -6.8908 3.2160 1.5195 C.3 1 noname 0.0661 15 C10 -7.0837 -3.5548 7.2243 C.2 1 noname -0.0236 16 C11 -5.8835 0.3227 2.2280 C.2 1 noname -0.0240 17 C12 -6.3303 1.6554 4.1788 C.2 1 noname -0.0240 18 C13 -7.5200 -4.2769 4.1692 C.2 1 noname -0.0405 19 C14 -5.1638 -3.7770 3.9107 C.2 1 noname -0.0405 20 C15 -8.0905 -3.5925 8.2446 C.2 1 noname -0.0295 21 C16 -6.3394 -4.7651 7.1034 C.2 1 noname -0.0295 22 C17 -7.3338 -5.4889 3.4698 C.2 1 noname -0.0554 23 C18 -4.9796 -4.9795 3.2013 C.2 1 noname -0.0554 24 C19 -7.5173 6.2132 -0.6324 C.3 1 noname -0.0135 25 C20 -8.8069 5.2721 1.1428 C.3 1 noname -0.0135 26 C21 -6.0677 -5.8338 2.9711 C.2 1 noname -0.0543 27 C22 -8.2910 -4.6928 9.1057 C.2 1 noname -0.0512 28 C23 -6.5526 -5.8842 7.9358 C.2 1 noname -0.0512 29 C24 -7.5135 -5.8476 8.9573 C.2 1 noname -0.0505 30 H1 -6.1975 5.2534 1.4231 H 1 noname 0.0454 31 H2 -5.8414 4.2860 -0.0280 H 1 noname 0.0454 32 H3 -6.1273 -1.7205 2.4484 H 1 noname 0.0630 33 H4 -6.5959 0.6522 5.9219 H 1 noname 0.0630 34 H5 -7.6344 3.4270 2.2881 H 1 noname 0.0585 35 H6 -7.2783 2.4596 0.8370 H 1 noname 0.0585 36 H7 -5.6090 0.2478 1.2343 H 1 noname 0.0650 37 H8 -6.4631 2.5925 4.5782 H 1 noname 0.0650 38 H9 -8.4454 -4.0814 4.5516 H 1 noname 0.0629 39 H10 -4.3476 -3.2006 4.1012 H 1 noname 0.0629 40 H11 -8.7078 -2.7953 8.4066 H 1 noname 0.0630 41 H12 -5.5923 -4.8544 6.4136 H 1 noname 0.0630 42 H13 -8.1213 -6.1241 3.3235 H 1 noname 0.0622 43 H14 -4.0509 -5.2375 2.8634 H 1 noname 0.0622 44 H15 -9.7199 5.6392 0.6740 H 1 noname 0.0394 45 H16 -9.0248 4.3596 1.6976 H 1 noname 0.0394 46 H17 -8.4194 6.0286 1.8252 H 1 noname 0.0394 47 H18 -8.4303 6.5802 -1.1012 H 1 noname 0.0394 48 H19 -7.1298 6.9696 0.0501 H 1 noname 0.0394 49 H20 -6.7737 6.0022 -1.4010 H 1 noname 0.0394 50 H21 -5.9387 -6.7021 2.4466 H 1 noname 0.0622 51 H22 -8.9896 -4.6553 9.8501 H 1 noname 0.0622 52 H23 -5.9913 -6.7202 7.8074 H 1 noname 0.0622 53 H24 -7.6363 -6.6431 9.5785 H 1 noname 0.0622 54 H25 -8.0266 0.2183 7.6859 H 1 noname 0.2597 55 H26 -6.4124 -0.6533 6.8262 H 1 noname 0.2775 @BOND 1 1 13 1 2 1 14 1 3 2 5 1 4 2 54 1 5 3 5 2 6 4 10 1 7 4 24 1 8 4 25 1 9 5 9 1 10 5 55 1 11 6 7 1 12 6 8 1 13 6 9 2 14 7 11 2 15 7 12 1 16 8 18 2 17 8 19 1 18 9 15 1 19 10 14 1 20 10 30 1 21 10 31 1 22 11 16 1 23 11 32 1 24 12 17 2 25 12 33 1 26 13 16 2 27 13 17 1 28 14 34 1 29 14 35 1 30 15 20 2 31 15 21 1 32 16 36 1 33 17 37 1 34 18 22 1 35 18 38 1 36 19 23 2 37 19 39 1 38 20 27 1 39 20 40 1 40 21 28 2 41 21 41 1 42 22 26 2 43 22 42 1 44 23 26 1 45 23 43 1 46 24 47 1 47 24 48 1 48 24 49 1 49 25 44 1 50 25 45 1 51 25 46 1 52 26 50 1 53 27 29 2 54 27 51 1 55 28 29 1 56 28 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1