@MOLECULE 71587463 76 75 1 SMALL USER_CHARGES @ATOM 1 O1 -10.6518 1.0917 5.2963 O.3 1 noname -0.3789 2 O2 -6.6178 4.0966 0.2345 O.3 1 noname -0.2045 3 O3 -5.3580 4.9119 -1.4450 O.2 1 noname -0.2529 4 O4 -8.5852 3.2251 3.1795 O.3 1 noname -0.3765 5 C1 -14.8424 -2.0797 10.5145 C.3 1 noname -0.0533 6 C2 -15.4907 -1.8688 11.8842 C.3 1 noname -0.0533 7 C3 -14.0783 -0.8167 10.1120 C.3 1 noname -0.0533 8 C4 -16.2548 -3.1317 12.2867 C.3 1 noname -0.0533 9 C5 -13.4300 -1.0276 8.7423 C.3 1 noname -0.0532 10 C6 -16.9031 -2.9209 13.6564 C.3 1 noname -0.0533 11 C7 -12.6659 0.2354 8.3398 C.3 1 noname -0.0511 12 C8 -5.7165 6.3534 0.3751 C.3 1 noname 0.0448 13 C9 -4.2279 6.5993 0.6289 C.3 1 noname -0.0411 14 C10 -17.6672 -4.1838 14.0589 C.3 1 noname -0.0535 15 C11 -12.0176 0.0245 6.9700 C.3 1 noname -0.0296 16 C12 -3.6621 5.4640 1.4843 C.3 1 noname -0.0528 17 C13 -6.2823 7.4888 -0.4804 C.3 1 noname -0.0439 18 C14 -18.3154 -3.9729 15.4286 C.3 1 noname -0.0561 19 C15 -11.2535 1.2874 6.5676 C.3 1 noname 0.0468 20 C16 -2.1735 5.7098 1.7382 C.3 1 noname -0.0561 21 C17 -5.8876 5.0842 -0.3259 C.2 1 noname 0.1422 22 C18 -7.7710 7.2429 -0.7342 C.3 1 noname -0.0646 23 C19 -19.0796 -5.2359 15.8311 C.3 1 noname -0.0654 24 C20 -1.6077 4.5745 2.5936 C.3 1 noname -0.0654 25 C21 -9.9427 2.2639 4.9228 C.3 1 noname 0.0701 26 C22 -7.2194 4.2924 1.5058 C.3 1 noname 0.0798 27 C23 -9.2944 2.0530 3.5531 C.3 1 noname 0.0702 28 C24 -7.9835 3.0294 1.9083 C.3 1 noname 0.0709 29 H1 -15.6155 -2.2878 9.7748 H 1 noname 0.0266 30 H2 -14.1518 -2.9215 10.5650 H 1 noname 0.0266 31 H3 -16.1812 -1.0270 11.8336 H 1 noname 0.0266 32 H4 -14.7176 -1.6606 12.6239 H 1 noname 0.0266 33 H5 -14.7688 0.0251 10.0614 H 1 noname 0.0266 34 H6 -13.3052 -0.6086 10.8517 H 1 noname 0.0266 35 H7 -17.0279 -3.3399 11.5470 H 1 noname 0.0266 36 H8 -15.5642 -3.9736 12.3372 H 1 noname 0.0266 37 H9 -14.2031 -1.2358 8.0026 H 1 noname 0.0266 38 H10 -12.7395 -1.8694 8.7928 H 1 noname 0.0266 39 H11 -17.5936 -2.0790 13.6058 H 1 noname 0.0266 40 H12 -16.1300 -2.7127 14.3961 H 1 noname 0.0266 41 H13 -13.3564 1.0772 8.2892 H 1 noname 0.0267 42 H14 -11.8928 0.4435 9.0795 H 1 noname 0.0267 43 H15 -6.2463 6.3171 1.3270 H 1 noname 0.0408 44 H16 -4.1002 7.5469 1.1522 H 1 noname 0.0275 45 H17 -3.6982 6.6357 -0.3230 H 1 noname 0.0275 46 H18 -18.4402 -4.3920 13.3192 H 1 noname 0.0266 47 H19 -16.9766 -5.0257 14.1094 H 1 noname 0.0266 48 H20 -12.7907 -0.1837 6.2304 H 1 noname 0.0290 49 H21 -11.3271 -0.8174 7.0206 H 1 noname 0.0290 50 H22 -4.1918 5.4276 2.4363 H 1 noname 0.0267 51 H23 -3.7898 4.5164 0.9610 H 1 noname 0.0267 52 H24 -6.1546 8.4364 0.0429 H 1 noname 0.0272 53 H25 -5.7526 7.5252 -1.4323 H 1 noname 0.0272 54 H26 -19.0060 -3.1311 15.3780 H 1 noname 0.0264 55 H27 -17.5424 -3.7648 16.1683 H 1 noname 0.0264 56 H28 -11.9441 2.1293 6.5170 H 1 noname 0.0566 57 H29 -10.4804 1.4956 7.3073 H 1 noname 0.0566 58 H30 -2.0458 6.6574 2.2615 H 1 noname 0.0264 59 H31 -1.6437 5.7462 0.7862 H 1 noname 0.0264 60 H32 -8.1741 8.0518 -1.3437 H 1 noname 0.0231 61 H33 -8.3007 7.2065 0.2177 H 1 noname 0.0231 62 H34 -7.8987 6.2953 -1.2575 H 1 noname 0.0231 63 H35 -19.5414 -5.0857 16.8069 H 1 noname 0.0230 64 H36 -19.8526 -5.4440 15.0914 H 1 noname 0.0230 65 H37 -18.3890 -6.0777 15.8817 H 1 noname 0.0230 66 H38 -0.5471 4.7496 2.7744 H 1 noname 0.0230 67 H39 -2.1374 4.5381 3.5455 H 1 noname 0.0230 68 H40 -1.7354 3.6269 2.0703 H 1 noname 0.0230 69 H41 -10.6332 3.1057 4.8722 H 1 noname 0.0590 70 H42 -9.1696 2.4720 5.6625 H 1 noname 0.0590 71 H43 -7.9100 5.1342 1.4552 H 1 noname 0.0597 72 H44 -6.4464 4.5005 2.2455 H 1 noname 0.0597 73 H45 -10.0675 1.8448 2.8134 H 1 noname 0.0590 74 H46 -8.6038 1.2111 3.6036 H 1 noname 0.0590 75 H47 -8.7566 2.8213 1.1686 H 1 noname 0.0590 76 H48 -7.2930 2.1876 1.9589 H 1 noname 0.0590 @BOND 1 1 19 1 2 1 25 1 3 2 21 1 4 2 26 1 5 3 21 2 6 4 27 1 7 4 28 1 8 5 6 1 9 5 7 1 10 5 29 1 11 5 30 1 12 6 8 1 13 6 31 1 14 6 32 1 15 7 9 1 16 7 33 1 17 7 34 1 18 8 10 1 19 8 35 1 20 8 36 1 21 9 11 1 22 9 37 1 23 9 38 1 24 10 14 1 25 10 39 1 26 10 40 1 27 11 15 1 28 11 41 1 29 11 42 1 30 12 13 1 31 12 17 1 32 12 21 1 33 12 43 1 34 13 16 1 35 13 44 1 36 13 45 1 37 14 18 1 38 14 46 1 39 14 47 1 40 15 19 1 41 15 48 1 42 15 49 1 43 16 20 1 44 16 50 1 45 16 51 1 46 17 22 1 47 17 52 1 48 17 53 1 49 18 23 1 50 18 54 1 51 18 55 1 52 19 56 1 53 19 57 1 54 20 24 1 55 20 58 1 56 20 59 1 57 22 60 1 58 22 61 1 59 22 62 1 60 23 63 1 61 23 64 1 62 23 65 1 63 24 66 1 64 24 67 1 65 24 68 1 66 25 27 1 67 25 69 1 68 25 70 1 69 26 28 1 70 26 71 1 71 26 72 1 72 27 73 1 73 27 74 1 74 28 75 1 75 28 76 1 @SUBSTRUCTURE 1 noname 1