@MOLECULE 71587722 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1239 3.4647 -0.9616 O.3 1 noname -0.2022 2 O2 -5.6991 4.3634 1.0218 O.2 1 noname -0.2479 3 N1 -4.2074 6.6079 0.0557 N.3 1 noname -0.2978 4 C1 -3.7001 0.1701 -7.4396 C.3 1 noname -0.0533 5 C2 -3.2304 1.2254 -6.4364 C.3 1 noname -0.0533 6 C3 -2.7326 0.1261 -8.6241 C.3 1 noname -0.0533 7 C4 -3.2023 -0.9292 -9.6274 C.3 1 noname -0.0533 8 C5 -4.1979 1.2693 -5.2519 C.3 1 noname -0.0532 9 C6 -2.2348 -0.9731 -10.8118 C.3 1 noname -0.0533 10 C7 -3.7282 2.3247 -4.2486 C.3 1 noname -0.0511 11 C8 -2.7045 -2.0285 -11.8151 C.3 1 noname -0.0535 12 C9 -4.6957 2.3686 -3.0641 C.3 1 noname -0.0289 13 C10 -1.7370 -2.0724 -12.9996 C.3 1 noname -0.0561 14 C11 -4.2260 3.4239 -2.0609 C.3 1 noname 0.0565 15 C12 -2.2067 -3.1277 -14.0028 C.3 1 noname -0.0654 16 C13 -3.7528 5.2188 0.0223 C.3 1 noname 0.0931 17 C14 -4.9087 4.3276 0.0541 C.2 1 noname 0.1489 18 C15 -2.8633 4.9440 1.2365 C.3 1 noname -0.0399 19 C16 -5.0573 6.8706 -1.1045 C.3 1 noname -0.0128 20 C17 -3.0498 7.5004 0.0239 C.3 1 noname -0.0128 21 H1 -4.6983 0.4255 -7.7951 H 1 noname 0.0266 22 H2 -3.7257 -0.8060 -6.9550 H 1 noname 0.0266 23 H3 -3.2048 2.2014 -6.9209 H 1 noname 0.0266 24 H4 -2.2322 0.9700 -6.0809 H 1 noname 0.0266 25 H5 -2.7070 1.1022 -9.1087 H 1 noname 0.0266 26 H6 -1.7344 -0.1293 -8.2686 H 1 noname 0.0266 27 H7 -5.1961 1.5248 -5.6074 H 1 noname 0.0266 28 H8 -4.2235 0.2933 -4.7673 H 1 noname 0.0266 29 H9 -4.2005 -0.6737 -9.9829 H 1 noname 0.0266 30 H10 -3.2279 -1.9052 -9.1428 H 1 noname 0.0266 31 H11 -2.2092 0.0029 -11.2964 H 1 noname 0.0266 32 H12 -1.2366 -1.2286 -10.4563 H 1 noname 0.0266 33 H13 -3.7026 3.3007 -4.7332 H 1 noname 0.0267 34 H14 -2.7300 2.0692 -3.8931 H 1 noname 0.0267 35 H15 -3.7027 -1.7730 -12.1706 H 1 noname 0.0266 36 H16 -2.7301 -3.0045 -11.3305 H 1 noname 0.0266 37 H17 -5.6939 2.6240 -3.4196 H 1 noname 0.0290 38 H18 -4.7213 1.3926 -2.5796 H 1 noname 0.0290 39 H19 -1.7114 -1.0964 -13.4842 H 1 noname 0.0264 40 H20 -0.7388 -2.3278 -12.6441 H 1 noname 0.0264 41 H21 -4.2004 4.4000 -2.5455 H 1 noname 0.0573 42 H22 -3.2278 3.1685 -1.7054 H 1 noname 0.0573 43 H23 -3.1845 5.0444 -0.8913 H 1 noname 0.0573 44 H24 -1.5174 -3.1590 -14.8467 H 1 noname 0.0230 45 H25 -3.2049 -2.8723 -14.3583 H 1 noname 0.0230 46 H26 -2.2323 -4.1037 -13.5183 H 1 noname 0.0230 47 H27 -2.5244 3.9083 1.2116 H 1 noname 0.0252 48 H28 -3.4315 5.1184 2.1501 H 1 noname 0.0252 49 H29 -2.0003 5.6094 1.2127 H 1 noname 0.0252 50 H30 -3.3888 8.5361 0.0488 H 1 noname 0.0394 51 H31 -2.4816 7.3260 -0.8898 H 1 noname 0.0394 52 H32 -2.4161 7.3046 0.8889 H 1 noname 0.0394 53 H33 -5.3962 7.9063 -1.0796 H 1 noname 0.0394 54 H34 -5.9203 6.2052 -1.0807 H 1 noname 0.0394 55 H35 -4.4891 6.6961 -2.0181 H 1 noname 0.0394 @BOND 1 1 14 1 2 1 17 1 3 2 17 2 4 16 3 1 5 3 19 1 6 3 20 1 7 4 5 1 8 4 6 1 9 4 21 1 10 4 22 1 11 5 8 1 12 5 23 1 13 5 24 1 14 6 7 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 29 1 19 7 30 1 20 8 10 1 21 8 27 1 22 8 28 1 23 9 11 1 24 9 31 1 25 9 32 1 26 10 12 1 27 10 33 1 28 10 34 1 29 11 13 1 30 11 35 1 31 11 36 1 32 12 14 1 33 12 37 1 34 12 38 1 35 13 15 1 36 13 39 1 37 13 40 1 38 14 41 1 39 14 42 1 40 15 44 1 41 15 45 1 42 15 46 1 43 16 17 1 44 16 18 1 45 16 43 1 46 18 47 1 47 18 48 1 48 18 49 1 49 19 53 1 50 19 54 1 51 19 55 1 52 20 50 1 53 20 51 1 54 20 52 1 @SUBSTRUCTURE 1 noname 1