@MOLECULE 95400992 58 57 1 SMALL USER_CHARGES @ATOM 1 O1 7.8673 -6.6013 -0.6682 O.3 1 noname -0.2096 2 O2 6.0052 -7.7207 -0.0750 O.2 1 noname -0.2545 3 C1 1.2733 -3.4218 0.5447 C.3 1 noname -0.0533 4 C2 2.0829 -4.7195 0.5085 C.3 1 noname -0.0533 5 C3 -0.1726 -3.7335 0.9360 C.3 1 noname -0.0530 6 C4 3.5288 -4.4078 0.1172 C.3 1 noname -0.0528 7 C5 -0.9823 -2.4358 0.9722 C.3 1 noname -0.0498 8 C6 4.3385 -5.7055 0.0810 C.3 1 noname -0.0439 9 C7 -2.4282 -2.7476 1.3635 C.3 1 noname -0.0350 10 C8 5.7844 -5.3937 -0.3103 C.3 1 noname 0.0337 11 C9 -3.1849 -1.5347 1.3973 C.2 1 noname -0.0870 12 C10 -6.2760 -6.4516 1.5890 C.3 1 noname -0.0498 13 C11 -5.9745 -7.4738 2.6867 C.3 1 noname -0.0532 14 C12 -6.6260 -5.1059 2.2275 C.3 1 noname -0.0350 15 C13 -5.6245 -8.8195 2.0482 C.3 1 noname -0.0561 16 C14 -4.4759 -1.5650 1.7159 C.2 1 noname -0.0859 17 C15 6.5570 -6.6321 -0.3449 C.2 1 noname 0.1390 18 C16 -5.1071 -2.8104 2.0246 C.3 1 noname -0.0169 19 C17 -6.9078 -4.1504 1.2015 C.2 1 noname -0.0870 20 C18 -6.1759 -3.0443 1.1037 C.2 1 noname -0.0859 21 C19 -5.3230 -9.8418 3.1459 C.3 1 noname -0.0654 22 C20 8.7551 -7.5685 -0.1270 C.3 1 noname 0.0453 23 H1 1.2906 -2.9552 -0.4403 H 1 noname 0.0266 24 H2 1.7092 -2.7418 1.2765 H 1 noname 0.0266 25 H3 1.6470 -5.3995 -0.2234 H 1 noname 0.0266 26 H4 2.0656 -5.1861 1.4934 H 1 noname 0.0266 27 H5 -0.6086 -4.4135 0.2041 H 1 noname 0.0267 28 H6 -0.1899 -4.2001 1.9209 H 1 noname 0.0267 29 H7 3.5461 -3.9412 -0.8678 H 1 noname 0.0267 30 H8 3.9648 -3.7278 0.8490 H 1 noname 0.0267 31 H9 -0.9650 -1.9692 -0.0128 H 1 noname 0.0270 32 H10 -0.5463 -1.7559 1.7040 H 1 noname 0.0270 33 H11 3.9025 -6.3855 -0.6509 H 1 noname 0.0272 34 H12 4.3212 -6.1721 1.0659 H 1 noname 0.0272 35 H13 -2.8641 -3.4276 0.6316 H 1 noname 0.0309 36 H14 -2.4455 -3.2142 2.3484 H 1 noname 0.0309 37 H15 5.8017 -4.9271 -1.2953 H 1 noname 0.0372 38 H16 6.2203 -4.7138 0.4215 H 1 noname 0.0372 39 H17 -2.7479 -0.6725 1.1836 H 1 noname 0.0572 40 H18 -7.1176 -6.7993 0.9898 H 1 noname 0.0270 41 H19 -5.3999 -6.3342 0.9512 H 1 noname 0.0270 42 H20 -6.8506 -7.5912 3.3244 H 1 noname 0.0266 43 H21 -5.1329 -7.1261 3.2858 H 1 noname 0.0266 44 H22 -7.5021 -5.2233 2.8652 H 1 noname 0.0309 45 H23 -5.7844 -4.7582 2.8266 H 1 noname 0.0309 46 H24 -6.4661 -9.1672 1.4491 H 1 noname 0.0264 47 H25 -4.7484 -8.7021 1.4104 H 1 noname 0.0264 48 H26 -4.9998 -0.7253 1.7393 H 1 noname 0.0575 49 H27 -5.5031 -2.7753 3.0395 H 1 noname 0.0353 50 H28 -4.3776 -3.6166 1.9469 H 1 noname 0.0353 51 H29 -7.6477 -4.3124 0.5640 H 1 noname 0.0572 52 H30 -6.3709 -2.3828 0.3935 H 1 noname 0.0575 53 H31 -5.0736 -10.8004 2.6910 H 1 noname 0.0230 54 H32 -6.1991 -9.9591 3.7836 H 1 noname 0.0230 55 H33 -4.4814 -9.4940 3.7450 H 1 noname 0.0230 56 H34 9.7631 -7.3848 -0.4989 H 1 noname 0.0536 57 H35 8.4330 -8.5656 -0.4273 H 1 noname 0.0536 58 H36 8.7505 -7.4975 0.9607 H 1 noname 0.0536 @BOND 1 1 17 1 2 1 22 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 23 1 7 3 24 1 8 4 6 1 9 4 25 1 10 4 26 1 11 5 7 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 9 1 18 7 31 1 19 7 32 1 20 8 10 1 21 8 33 1 22 8 34 1 23 9 11 1 24 9 35 1 25 9 36 1 26 10 17 1 27 10 37 1 28 10 38 1 29 11 16 2 30 11 39 1 31 12 13 1 32 12 14 1 33 12 40 1 34 12 41 1 35 13 15 1 36 13 42 1 37 13 43 1 38 14 19 1 39 14 44 1 40 14 45 1 41 15 21 1 42 15 46 1 43 15 47 1 44 16 18 1 45 16 48 1 46 18 20 1 47 18 49 1 48 18 50 1 49 19 20 2 50 19 51 1 51 20 52 1 52 21 53 1 53 21 54 1 54 21 55 1 55 22 56 1 56 22 57 1 57 22 58 1 @SUBSTRUCTURE 1 noname 1