@MOLECULE 72710786 62 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6191 -3.2391 -2.5474 O.3 1 noname -0.2071 2 O2 -8.5107 -9.3350 -3.7608 O.3 1 noname -0.2071 3 O3 -8.5056 -10.6502 -5.6098 O.2 1 noname -0.2576 4 O4 -2.5943 -1.9099 -0.6974 O.2 1 noname -0.2576 5 O5 1.4005 0.5887 0.1213 O.3 1 noname -0.2254 6 O6 -11.6909 -10.5662 -0.1866 O.3 1 noname -0.2254 7 O7 0.2439 -1.6042 -6.1957 O.3 1 noname -0.2254 8 O8 -11.6141 -14.4159 -5.7090 O.3 1 noname -0.2254 9 O9 -13.2797 -10.1414 -1.3070 O.2 1 noname -0.2564 10 O10 2.7920 -0.6221 -0.6918 O.2 1 noname -0.2564 11 O11 -13.2261 -13.2686 -5.7525 O.2 1 noname -0.2564 12 O12 0.1494 0.3364 -5.8348 O.2 1 noname -0.2564 13 N1 1.9713 0.1714 -0.9485 N.2 1 noname -0.2040 14 N2 -12.4694 -10.9665 -1.1226 N.2 1 noname -0.2040 15 N3 0.6560 -0.6491 -5.4570 N.2 1 noname -0.2040 16 N4 -12.4339 -13.7225 -5.0185 N.2 1 noname -0.2040 17 C1 -5.3732 -5.7465 -2.6321 C.3 1 noname -0.0510 18 C2 -5.7715 -6.8228 -3.6444 C.3 1 noname -0.0510 19 C3 -7.0179 -7.5625 -3.1372 C.3 1 noname -0.0289 20 C4 -4.1266 -5.0071 -3.1403 C.3 1 noname -0.0289 21 C5 -7.3728 -8.6220 -4.1783 C.3 1 noname 0.0567 22 C6 -3.7602 -3.9442 -2.1092 C.3 1 noname 0.0567 23 C7 -2.0892 -2.2447 -1.8075 C.2 1 noname 0.0929 24 C8 -9.0407 -10.3291 -4.5086 C.2 1 noname 0.0929 25 C9 -0.9568 -1.5898 -2.2866 C.2 1 noname 0.0257 26 C10 -10.1930 -10.9790 -4.0373 C.2 1 noname 0.0257 27 C11 -0.7272 -1.4492 -3.6650 C.2 1 noname 0.0385 28 C12 -10.7656 -12.0326 -4.7733 C.2 1 noname 0.0385 29 C13 -0.0306 -1.0621 -1.3805 C.2 1 noname 0.0385 30 C14 -10.7984 -10.5975 -2.8179 C.2 1 noname 0.0385 31 C15 1.1120 -0.3632 -1.8217 C.2 1 noname 0.0509 32 C16 -11.9152 -11.2912 -2.2950 C.2 1 noname 0.0509 33 C17 0.4212 -0.7814 -4.1502 C.2 1 noname 0.0509 34 C18 -11.8974 -12.7294 -4.3047 C.2 1 noname 0.0509 35 C19 1.3357 -0.2300 -3.2150 C.2 1 noname 0.0599 36 C20 -12.4685 -12.3506 -3.0612 C.2 1 noname 0.0599 37 H1 -4.9458 -7.5314 -3.7719 H 1 noname 0.0267 38 H2 -5.9851 -6.3564 -4.6124 H 1 noname 0.0267 39 H3 -5.1612 -6.2147 -1.6648 H 1 noname 0.0267 40 H4 -6.2005 -5.0397 -2.5052 H 1 noname 0.0267 41 H5 -6.8129 -8.0443 -2.1758 H 1 noname 0.0290 42 H6 -7.8547 -6.8667 -3.0183 H 1 noname 0.0290 43 H7 -3.2926 -5.7053 -3.2599 H 1 noname 0.0290 44 H8 -4.3338 -4.5283 -4.1021 H 1 noname 0.0290 45 H9 -3.5294 -4.4121 -1.1487 H 1 noname 0.0573 46 H10 -4.5783 -3.2292 -1.9945 H 1 noname 0.0573 47 H11 -6.5551 -9.3409 -4.2878 H 1 noname 0.0573 48 H12 -7.6082 -8.1515 -5.1384 H 1 noname 0.0573 49 H13 -1.4125 -1.8323 -4.3231 H 1 noname 0.0664 50 H14 -10.3478 -12.2896 -5.6755 H 1 noname 0.0664 51 H15 -0.2041 -1.1873 -0.3770 H 1 noname 0.0664 52 H16 -10.4369 -9.8032 -2.2752 H 1 noname 0.0664 53 H17 -13.3052 -12.8422 -2.7190 H 1 noname 0.0690 54 H18 2.1695 0.2704 -3.5486 H 1 noname 0.0690 55 H19 2.0940 0.8797 0.7426 H 1 noname 0.2597 56 H20 -10.9403 -10.1094 -0.6076 H 1 noname 0.2597 57 H21 0.6530 -2.4447 -5.9015 H 1 noname 0.2597 58 H22 -10.9386 -14.8081 -5.1171 H 1 noname 0.2597 59 H23 2.3937 0.8963 -1.3549 H 1 noname 0.2774 60 H24 -12.9245 -11.7357 -0.8085 H 1 noname 0.2774 61 H25 1.5752 -0.5747 -5.5773 H 1 noname 0.2774 62 H26 -12.8629 -14.2950 -4.4267 H 1 noname 0.2774 @BOND 1 1 22 1 2 1 23 1 3 2 21 1 4 2 24 1 5 3 24 2 6 4 23 2 7 5 13 1 8 5 55 1 9 6 14 1 10 6 56 1 11 7 15 1 12 7 57 1 13 8 16 1 14 8 58 1 15 9 14 2 16 10 13 2 17 11 16 2 18 12 15 2 19 13 31 1 20 13 59 1 21 14 32 1 22 14 60 1 23 15 33 1 24 15 61 1 25 16 34 1 26 16 62 1 27 17 18 1 28 17 20 1 29 17 39 1 30 17 40 1 31 18 19 1 32 18 37 1 33 18 38 1 34 19 21 1 35 19 41 1 36 19 42 1 37 20 22 1 38 20 43 1 39 20 44 1 40 21 47 1 41 21 48 1 42 22 45 1 43 22 46 1 44 23 25 1 45 24 26 1 46 25 27 2 47 25 29 1 48 26 28 2 49 26 30 1 50 27 33 1 51 27 49 1 52 28 34 1 53 28 50 1 54 29 31 2 55 29 51 1 56 30 32 2 57 30 52 1 58 31 35 1 59 32 36 1 60 33 35 2 61 34 36 2 62 35 54 1 63 36 53 1 @SUBSTRUCTURE 1 noname 1