@MOLECULE 72710671 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2820 -3.6358 4.8134 O.3 1 noname -0.3864 2 O2 -1.7660 -4.6192 4.0057 O.3 1 noname -0.2017 3 O3 -2.5198 -7.3563 4.4841 O.3 1 noname -0.2060 4 O4 -5.2662 5.5035 7.5374 O.2 1 noname -0.3012 5 O5 -0.1738 -4.2236 2.5125 O.2 1 noname -0.2548 6 O6 -2.3229 -9.4641 3.7915 O.2 1 noname -0.2552 7 C1 -2.5600 -2.4516 6.1457 C.3 1 noname 0.0021 8 C2 -3.6805 -1.9280 7.1253 C.3 1 noname -0.0299 9 C3 -3.4576 -0.4498 7.6027 C.3 1 noname -0.0339 10 C4 -3.6161 0.4565 6.3105 C.3 1 noname -0.0291 11 C5 -3.2410 -3.8428 5.8052 C.3 1 noname 0.0994 12 C6 -2.3756 -1.4588 4.9259 C.3 1 noname -0.0444 13 C7 -3.9438 -3.1009 8.0980 C.3 1 noname -0.0467 14 C8 -3.8670 2.0009 6.6001 C.3 1 noname -0.0076 15 C9 -2.4669 0.0607 5.2996 C.3 1 noname -0.0487 16 C10 -3.8851 -4.3189 7.1559 C.3 1 noname -0.0206 17 C11 -4.3587 -0.0846 8.8318 C.3 1 noname -0.0461 18 C12 -1.1404 -2.5547 6.8506 C.3 1 noname -0.0565 19 C13 -4.8888 2.1284 7.7450 C.2 1 noname -0.0341 20 C14 -2.3811 -4.9894 5.2243 C.3 1 noname 0.1203 21 C15 -5.3858 1.0247 8.6188 C.3 1 noname -0.0307 22 C16 -4.4710 2.7585 5.3293 C.3 1 noname -0.0366 23 C17 -2.5096 2.7114 6.9495 C.3 1 noname -0.0556 24 C18 -5.3189 4.0381 5.6472 C.3 1 noname 0.0110 25 C19 -5.5263 3.3035 7.9392 C.2 1 noname 0.0227 26 C20 -3.2419 -6.2625 5.0198 C.3 1 noname 0.0861 27 C21 -5.3477 4.3410 7.0789 C.2 1 noname 0.0936 28 C22 -0.4546 -4.5900 3.6727 C.2 1 noname 0.1407 29 C23 -3.0705 -8.5992 4.2830 C.2 1 noname 0.1390 30 C24 0.6702 -4.9390 4.5395 C.3 1 noname 0.0220 31 C25 -4.4490 -9.0107 4.5756 C.3 1 noname 0.0220 32 H1 -4.6307 -1.8615 6.5870 H 1 noname 0.0312 33 H2 -2.4261 -0.3536 7.9518 H 1 noname 0.0309 34 H3 -4.5382 0.1333 5.8106 H 1 noname 0.0314 35 H4 -3.1095 -1.6663 4.1458 H 1 noname 0.0273 36 H5 -1.3999 -1.6247 4.4448 H 1 noname 0.0273 37 H6 -4.9296 -3.0881 8.5533 H 1 noname 0.0271 38 H7 -3.1889 -3.1845 8.8843 H 1 noname 0.0271 39 H8 -2.6009 0.6018 4.3670 H 1 noname 0.0270 40 H9 -1.4992 0.3608 5.7052 H 1 noname 0.0270 41 H10 -4.8914 -4.7284 6.9722 H 1 noname 0.0297 42 H11 -3.3123 -5.0838 7.6802 H 1 noname 0.0297 43 H12 -4.9289 -0.9342 9.1972 H 1 noname 0.0273 44 H13 -3.7154 0.2069 9.6670 H 1 noname 0.0273 45 H14 -0.3829 -2.8861 6.1485 H 1 noname 0.0237 46 H15 -1.1097 -3.2410 7.6969 H 1 noname 0.0237 47 H16 -0.7742 -1.5877 7.1898 H 1 noname 0.0237 48 H17 -1.6507 -5.2469 5.9837 H 1 noname 0.0665 49 H18 -6.2793 0.6159 8.1375 H 1 noname 0.0313 50 H19 -5.6382 1.3672 9.6275 H 1 noname 0.0313 51 H20 -5.1348 2.0805 4.7856 H 1 noname 0.0280 52 H21 -3.6799 3.0498 4.6344 H 1 noname 0.0280 53 H22 -2.6482 3.7696 7.1598 H 1 noname 0.0239 54 H23 -2.0204 2.2511 7.8057 H 1 noname 0.0239 55 H24 -1.8165 2.6657 6.1068 H 1 noname 0.0239 56 H25 -4.9812 -3.0951 5.2482 H 1 noname 0.2109 57 H26 -6.3714 3.8535 5.3788 H 1 noname 0.0350 58 H27 -4.9686 4.9172 5.0873 H 1 noname 0.0350 59 H28 -6.1805 3.4683 8.6774 H 1 noname 0.0659 60 H29 -3.5965 -6.6290 5.9884 H 1 noname 0.0601 61 H30 -4.1016 -6.0681 4.3797 H 1 noname 0.0601 62 H31 0.3687 -5.2009 5.5664 H 1 noname 0.0336 63 H32 1.2234 -5.7692 4.1002 H 1 noname 0.0336 64 H33 1.3767 -4.1090 4.5334 H 1 noname 0.0336 65 H34 -4.6488 -8.8813 5.6393 H 1 noname 0.0336 66 H35 -5.1414 -8.3976 3.9987 H 1 noname 0.0336 67 H36 -4.5804 -10.0586 4.3061 H 1 noname 0.0336 @BOND 1 11 1 1 2 1 56 1 3 20 2 1 4 2 28 1 5 3 26 1 6 3 29 1 7 4 27 2 8 5 28 2 9 6 29 2 10 7 8 1 11 7 11 1 12 7 12 1 13 7 18 1 14 8 9 1 15 8 13 1 16 8 32 1 17 9 10 1 18 9 17 1 19 9 33 1 20 10 14 1 21 10 15 1 22 10 34 1 23 11 16 1 24 11 20 1 25 12 15 1 26 12 35 1 27 12 36 1 28 13 16 1 29 13 37 1 30 13 38 1 31 14 19 1 32 14 22 1 33 14 23 1 34 15 39 1 35 15 40 1 36 16 41 1 37 16 42 1 38 17 21 1 39 17 43 1 40 17 44 1 41 18 45 1 42 18 46 1 43 18 47 1 44 19 21 1 45 19 25 2 46 20 26 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 24 1 51 22 51 1 52 22 52 1 53 23 53 1 54 23 54 1 55 23 55 1 56 24 27 1 57 24 57 1 58 24 58 1 59 25 27 1 60 25 59 1 61 26 60 1 62 26 61 1 63 28 30 1 64 29 31 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 31 66 1 70 31 67 1 @SUBSTRUCTURE 1 noname 1