@MOLECULE 71587073 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 4.5864 -8.2284 -5.5446 O.2 1 noname -0.2760 2 O2 3.9616 -5.9989 -9.7221 O.2 1 noname -0.2837 3 O3 -1.2020 -10.5393 -4.0572 O.3 1 noname -0.2774 4 O4 1.7211 -1.7075 -4.4541 O.3 1 noname -0.2774 5 N1 7.6163 -4.5509 -6.5301 N.3 1 noname -0.3019 6 N2 4.6862 -6.7402 -7.4998 N.3 1 noname 0.0909 7 N3 2.5368 -7.0941 -8.0173 N.3 1 noname -0.0504 8 C1 7.7568 -3.0924 -6.1996 C.3 1 noname -0.0017 9 C2 8.3361 -5.5412 -5.6495 C.3 1 noname -0.0017 10 C3 2.5825 -6.9996 -6.5214 C.3 1 noname 0.1516 11 C4 6.1702 -4.8641 -6.7377 C.3 1 noname 0.0121 12 C5 8.8880 -2.6550 -5.1835 C.3 1 noname -0.0403 13 C6 8.4951 -5.1430 -4.1499 C.3 1 noname -0.0403 14 C7 9.1263 -3.7040 -4.0373 C.3 1 noname -0.0509 15 C8 6.0282 -6.1845 -7.5186 C.3 1 noname 0.0278 16 C9 4.0669 -7.4587 -6.3813 C.2 1 noname 0.1049 17 C10 3.7679 -6.5207 -8.6029 C.2 1 noname 0.0099 18 C11 1.5519 -7.9767 -5.9420 C.2 1 noname -0.0517 19 C12 2.4329 -5.5673 -5.9808 C.2 1 noname -0.0517 20 C13 0.3351 -7.4613 -5.3345 C.2 1 noname -0.0380 21 C14 3.0077 -5.1502 -4.7187 C.2 1 noname -0.0380 22 C15 1.7548 -9.4115 -5.9433 C.2 1 noname -0.0380 23 C16 1.6146 -4.6231 -6.7084 C.2 1 noname -0.0380 24 C17 2.7759 -3.8384 -4.1979 C.2 1 noname -0.0269 25 C18 -0.6002 -8.3194 -4.7017 C.2 1 noname -0.0269 26 C19 1.3687 -3.3163 -6.1946 C.2 1 noname -0.0269 27 C20 0.8275 -10.2986 -5.2992 C.2 1 noname -0.0269 28 C21 -0.3291 -9.7216 -4.6832 C.2 1 noname 0.0004 29 C22 1.9542 -2.9440 -4.9434 C.2 1 noname 0.0004 30 C23 2.7209 -0.8159 -4.9250 C.3 1 noname 0.0423 31 C24 -0.8262 -10.6790 -2.6949 C.3 1 noname 0.0423 32 H1 7.8450 -6.5119 -5.7176 H 1 noname 0.0430 33 H2 9.3609 -5.5651 -6.0200 H 1 noname 0.0430 34 H3 6.7962 -2.7016 -5.8641 H 1 noname 0.0430 35 H4 7.8799 -2.5455 -7.1344 H 1 noname 0.0430 36 H5 5.6766 -4.9591 -5.7705 H 1 noname 0.0444 37 H6 5.6707 -4.0646 -7.2848 H 1 noname 0.0444 38 H7 7.5181 -5.1500 -3.6666 H 1 noname 0.0279 39 H8 9.0943 -5.8769 -3.6110 H 1 noname 0.0279 40 H9 8.6300 -1.6907 -4.7456 H 1 noname 0.0279 41 H10 9.8149 -2.6043 -5.7548 H 1 noname 0.0279 42 H11 8.8552 -3.2623 -3.0784 H 1 noname 0.0267 43 H12 10.2086 -3.8315 -4.0138 H 1 noname 0.0267 44 H13 6.3439 -6.0320 -8.5507 H 1 noname 0.0454 45 H14 6.6582 -6.8905 -6.9775 H 1 noname 0.0454 46 H15 1.8054 -7.4760 -8.5272 H 1 noname 0.1342 47 H16 0.1499 -6.4587 -5.3642 H 1 noname 0.0627 48 H17 3.5878 -5.8033 -4.1920 H 1 noname 0.0627 49 H18 1.2072 -4.8961 -7.6028 H 1 noname 0.0627 50 H19 2.5737 -9.7994 -6.4117 H 1 noname 0.0627 51 H20 -1.4453 -7.9446 -4.2707 H 1 noname 0.0650 52 H21 3.1900 -3.5492 -3.3117 H 1 noname 0.0650 53 H22 0.9873 -11.3058 -5.2812 H 1 noname 0.0650 54 H23 0.7850 -2.6578 -6.7104 H 1 noname 0.0650 55 H24 2.5327 0.1824 -4.5299 H 1 noname 0.0535 56 H25 2.6972 -0.7859 -6.0143 H 1 noname 0.0535 57 H26 3.7002 -1.1597 -4.5922 H 1 noname 0.0535 58 H27 -1.5310 -11.3391 -2.1894 H 1 noname 0.0535 59 H28 -0.8349 -9.7011 -2.2135 H 1 noname 0.0535 60 H29 0.1758 -11.1040 -2.6363 H 1 noname 0.0535 @BOND 1 1 16 2 2 2 17 2 3 3 28 1 4 3 31 1 5 4 29 1 6 4 30 1 7 5 8 1 8 5 9 1 9 5 11 1 10 6 15 1 11 6 16 1 12 6 17 1 13 7 10 1 14 7 17 1 15 7 46 1 16 8 12 1 17 8 34 1 18 8 35 1 19 9 13 1 20 9 32 1 21 9 33 1 22 10 16 1 23 10 18 1 24 10 19 1 25 11 15 1 26 11 36 1 27 11 37 1 28 12 14 1 29 12 40 1 30 12 41 1 31 13 14 1 32 13 38 1 33 13 39 1 34 14 42 1 35 14 43 1 36 15 44 1 37 15 45 1 38 18 20 2 39 18 22 1 40 19 21 2 41 19 23 1 42 20 25 1 43 20 47 1 44 21 24 1 45 21 48 1 46 22 27 2 47 22 50 1 48 23 26 2 49 23 49 1 50 24 29 2 51 24 52 1 52 25 28 2 53 25 51 1 54 26 29 1 55 26 54 1 56 27 28 1 57 27 53 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1