@MOLECULE 71752515 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 0.9069 1.3122 -0.1392 S.3 1 noname -0.1685 2 O1 7.6550 2.6150 -2.0930 O.3 1 noname -0.3913 3 O2 3.9917 0.0317 -0.4434 O.3 1 noname -0.1969 4 O3 7.6042 5.9492 -0.7468 O.2 1 noname -0.2978 5 O4 5.3018 -1.5159 -1.4763 O.2 1 noname -0.2527 6 N1 6.1485 0.5380 -1.0937 N.3 1 noname -0.0339 7 N2 9.0934 4.1252 -0.4737 N.3 1 noname -0.0790 8 N3 0.0494 0.1556 1.8246 N.2 1 noname -0.2176 9 C1 8.3278 1.5124 -1.4755 C.3 1 noname 0.0718 10 C2 8.6255 1.7544 0.0384 C.3 1 noname -0.0092 11 C3 7.4444 0.2654 -1.6568 C.3 1 noname 0.0464 12 C4 9.6321 2.9076 0.2114 C.3 1 noname 0.0205 13 C5 7.4327 -0.1740 -3.1506 C.3 1 noname -0.0093 14 C6 10.1760 3.1889 1.6507 C.3 1 noname -0.0118 15 C7 8.7137 -0.6394 -3.7775 C.2 1 noname -0.0542 16 C8 11.1532 4.3122 1.7792 C.2 1 noname -0.0543 17 C9 7.9331 4.9547 -0.0646 C.2 1 noname 0.0366 18 C10 5.1454 -0.3549 -1.0234 C.2 1 noname 0.0498 19 C11 8.6984 -0.7773 -5.1961 C.2 1 noname -0.0568 20 C12 9.9497 -0.8773 -3.0795 C.2 1 noname -0.0568 21 C13 11.3865 4.7379 3.1355 C.2 1 noname -0.0568 22 C14 11.8093 4.9823 0.6782 C.2 1 noname -0.0568 23 C15 7.1756 4.6095 1.1348 C.3 1 noname 0.0095 24 C16 9.8805 -1.0274 -5.9263 C.2 1 noname -0.0604 25 C17 11.1396 -1.1414 -3.8045 C.2 1 noname -0.0604 26 C18 12.2334 5.8543 3.3711 C.2 1 noname -0.0604 27 C19 12.6577 6.1061 0.8954 C.2 1 noname -0.0604 28 C20 11.1061 -1.1930 -5.2271 C.2 1 noname -0.0616 29 C21 12.8347 6.5155 2.2478 C.2 1 noname -0.0616 30 C22 2.8532 -0.8145 -0.4345 C.3 1 noname 0.0937 31 C23 1.7646 -0.1626 0.2616 C.2 1 noname 0.0677 32 C24 1.0969 -0.6096 1.4009 C.2 1 noname 0.0435 33 C25 -0.2917 1.2860 1.1553 C.2 1 noname 0.0714 34 H1 9.2899 1.4053 -1.9843 H 1 noname 0.0617 35 H2 7.6985 2.0005 0.5562 H 1 noname 0.0309 36 H3 9.0652 0.8670 0.4938 H 1 noname 0.0309 37 H4 7.8598 -0.5637 -1.0929 H 1 noname 0.0500 38 H5 10.5236 2.5661 -0.3274 H 1 noname 0.0473 39 H6 6.6595 -0.9273 -3.3017 H 1 noname 0.0333 40 H7 7.0520 0.6450 -3.7609 H 1 noname 0.0333 41 H8 9.3393 3.3559 2.3291 H 1 noname 0.0332 42 H9 10.6179 2.2859 2.0718 H 1 noname 0.0332 43 H10 5.9950 1.4025 -0.6587 H 1 noname 0.1338 44 H11 9.6772 4.4999 -1.2107 H 1 noname 0.1313 45 H12 6.7993 2.7700 -1.6412 H 1 noname 0.2105 46 H13 7.8313 -0.6972 -5.7332 H 1 noname 0.0625 47 H14 10.0259 -0.8012 -2.0621 H 1 noname 0.0625 48 H15 10.9503 4.2454 3.9150 H 1 noname 0.0625 49 H16 11.6618 4.6437 -0.2726 H 1 noname 0.0625 50 H17 6.1381 4.4123 0.8651 H 1 noname 0.0324 51 H18 7.2161 5.4385 1.8413 H 1 noname 0.0324 52 H19 7.6072 3.7198 1.5935 H 1 noname 0.0324 53 H20 9.8549 -1.0885 -6.9442 H 1 noname 0.0622 54 H21 12.0175 -1.2939 -3.3081 H 1 noname 0.0622 55 H22 12.4109 6.1799 4.3213 H 1 noname 0.0622 56 H23 13.1140 6.5917 0.1232 H 1 noname 0.0622 57 H24 11.9688 -1.3501 -5.7482 H 1 noname 0.0622 58 H25 13.4245 7.3277 2.4293 H 1 noname 0.0622 59 H26 2.5521 -1.0292 -1.4598 H 1 noname 0.0634 60 H27 3.1292 -1.7480 0.0559 H 1 noname 0.0634 61 H28 1.3755 -1.4603 1.8900 H 1 noname 0.0852 62 H29 -1.0438 1.9470 1.3497 H 1 noname 0.0958 @BOND 1 1 31 1 2 1 33 1 3 9 2 1 4 2 45 1 5 3 18 1 6 3 30 1 7 4 17 2 8 5 18 2 9 11 6 1 10 6 18 1 11 6 43 1 12 12 7 1 13 7 17 1 14 7 44 1 15 8 32 1 16 8 33 2 17 9 10 1 18 9 11 1 19 9 34 1 20 10 12 1 21 10 35 1 22 10 36 1 23 11 13 1 24 11 37 1 25 12 14 1 26 12 38 1 27 13 15 1 28 13 39 1 29 13 40 1 30 14 16 1 31 14 41 1 32 14 42 1 33 15 19 2 34 15 20 1 35 16 21 2 36 16 22 1 37 17 23 1 38 19 24 1 39 19 46 1 40 20 25 2 41 20 47 1 42 21 26 1 43 21 48 1 44 22 27 2 45 22 49 1 46 23 50 1 47 23 51 1 48 23 52 1 49 24 28 2 50 24 53 1 51 25 28 1 52 25 54 1 53 26 29 2 54 26 55 1 55 27 29 1 56 27 56 1 57 28 57 1 58 29 58 1 59 30 31 1 60 30 59 1 61 30 60 1 62 31 32 2 63 32 61 1 64 33 62 1 @SUBSTRUCTURE 1 noname 1