@MOLECULE 71587332 57 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.2862 1.0723 3.8756 O.3 1 noname -0.2016 2 O2 8.3269 0.1866 4.7615 O.2 1 noname -0.2536 3 O3 -1.4287 6.4436 6.9511 O.2 1 noname -0.3011 4 C1 4.4517 3.1228 2.8695 C.3 1 noname -0.0266 5 C2 5.6270 3.7634 2.0477 C.3 1 noname -0.0316 6 C3 6.6083 2.5696 1.9683 C.3 1 noname -0.0075 7 C4 4.3155 1.6179 2.4833 C.3 1 noname 0.0009 8 C5 3.1016 3.9173 3.1290 C.3 1 noname -0.0305 9 C6 5.8817 1.2744 2.4964 C.3 1 noname 0.0872 10 C7 6.1611 3.2791 0.6803 C.3 1 noname -0.0438 11 C8 3.5207 5.3282 3.6399 C.3 1 noname -0.0308 12 C9 2.3024 3.2252 4.2967 C.3 1 noname -0.0288 13 C10 2.6051 6.1565 4.5520 C.3 1 noname -0.0159 14 C11 3.3889 0.9170 3.5396 C.3 1 noname -0.0445 15 C12 2.7994 6.5496 3.0725 C.3 1 noname -0.0427 16 C13 1.0269 4.0611 4.8105 C.3 1 noname -0.0073 17 C14 2.0824 1.7058 3.9314 C.3 1 noname -0.0487 18 C15 6.3961 0.0106 1.7525 C.3 1 noname -0.0131 19 C16 1.4000 5.5067 5.0464 C.2 1 noname -0.0318 20 C17 3.5827 1.3866 1.1120 C.3 1 noname -0.0566 21 C18 0.3891 3.4023 6.0957 C.3 1 noname -0.0366 22 C19 7.2441 -0.7815 2.7495 C.3 1 noname 0.0365 23 C20 -0.0892 4.0881 3.7200 C.3 1 noname -0.0556 24 C21 7.4011 0.1800 3.9217 C.2 1 noname 0.1421 25 C22 0.7448 6.2931 5.9346 C.2 1 noname 0.0238 26 C23 0.0108 4.4091 7.2547 C.3 1 noname 0.0110 27 C24 -0.3647 5.8266 6.7278 C.2 1 noname 0.0938 28 H1 4.8848 3.1383 3.8845 H 1 noname 0.0315 29 H2 6.1064 4.6573 2.4553 H 1 noname 0.0310 30 H3 7.6224 2.8157 2.3228 H 1 noname 0.0335 31 H4 2.5066 3.9738 2.1991 H 1 noname 0.0312 32 H5 5.3972 2.6816 0.1828 H 1 noname 0.0273 33 H6 6.9912 3.7914 0.1938 H 1 noname 0.0273 34 H7 4.5516 5.4504 4.0080 H 1 noname 0.0312 35 H8 2.9849 3.2425 5.1518 H 1 noname 0.0314 36 H9 3.2076 6.7335 5.2814 H 1 noname 0.0352 37 H10 3.1199 -0.0776 3.1838 H 1 noname 0.0273 38 H11 3.9799 0.8576 4.4536 H 1 noname 0.0273 39 H12 1.9349 6.2245 2.4936 H 1 noname 0.0276 40 H13 3.4356 7.4201 2.9128 H 1 noname 0.0276 41 H14 1.3550 1.6280 3.1234 H 1 noname 0.0270 42 H15 1.5970 1.2026 4.7676 H 1 noname 0.0270 43 H16 5.5472 -0.5952 1.4357 H 1 noname 0.0302 44 H17 6.9752 0.3329 0.8871 H 1 noname 0.0302 45 H18 3.5237 0.3177 0.9072 H 1 noname 0.0237 46 H19 2.5766 1.8029 1.1629 H 1 noname 0.0237 47 H20 4.1396 1.8791 0.3148 H 1 noname 0.0237 48 H21 -0.4928 2.8288 5.8104 H 1 noname 0.0280 49 H22 1.1073 2.7065 6.5296 H 1 noname 0.0280 50 H23 6.6930 -1.6639 3.0748 H 1 noname 0.0373 51 H24 8.1955 -1.1439 2.3602 H 1 noname 0.0373 52 H25 -0.9425 4.6581 4.0875 H 1 noname 0.0239 53 H26 -0.4028 3.0685 3.4958 H 1 noname 0.0239 54 H27 0.2981 4.5563 2.8152 H 1 noname 0.0239 55 H28 1.0418 7.2312 6.0437 H 1 noname 0.0659 56 H29 -0.8207 4.0036 7.8312 H 1 noname 0.0350 57 H30 0.9264 4.5240 7.8349 H 1 noname 0.0350 @BOND 1 9 1 1 2 1 24 1 3 2 24 2 4 3 27 2 5 4 5 1 6 4 7 1 7 4 8 1 8 4 28 1 9 5 6 1 10 5 10 1 11 5 29 1 12 6 9 1 13 6 10 1 14 6 30 1 15 7 9 1 16 7 14 1 17 7 20 1 18 8 11 1 19 8 12 1 20 8 31 1 21 9 18 1 22 10 32 1 23 10 33 1 24 11 13 1 25 11 15 1 26 11 34 1 27 12 16 1 28 12 17 1 29 12 35 1 30 13 15 1 31 13 19 1 32 13 36 1 33 14 17 1 34 14 37 1 35 14 38 1 36 15 39 1 37 15 40 1 38 16 19 1 39 16 21 1 40 16 23 1 41 17 41 1 42 17 42 1 43 18 22 1 44 18 43 1 45 18 44 1 46 19 25 2 47 20 45 1 48 20 46 1 49 20 47 1 50 21 26 1 51 21 48 1 52 21 49 1 53 22 24 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 23 54 1 59 25 27 1 60 25 55 1 61 26 27 1 62 26 56 1 63 26 57 1 @SUBSTRUCTURE 1 noname 1