@MOLECULE 72941970 72 74 1 SMALL USER_CHARGES @ATOM 1 S1 0.9209 1.4355 -0.2486 S.3 1 noname -0.1685 2 O1 7.6968 2.6414 -2.1680 O.3 1 noname -0.3913 3 O2 7.2601 5.6490 -1.1342 O.3 1 noname -0.2009 4 O3 3.9966 0.1224 -0.5016 O.3 1 noname -0.1969 5 O4 7.6699 5.1454 1.0224 O.2 1 noname -0.2532 6 O5 5.3015 -1.4561 -1.4935 O.2 1 noname -0.2527 7 N1 9.1349 4.1695 -0.5653 N.3 1 noname -0.0359 8 N2 6.1633 0.5972 -1.1426 N.3 1 noname -0.0339 9 N3 0.0364 0.3243 1.7293 N.2 1 noname -0.2176 10 C1 8.3544 1.5449 -1.5239 C.3 1 noname 0.0718 11 C2 8.6414 1.8131 -0.0123 C.3 1 noname -0.0091 12 C3 7.4615 0.3025 -1.6891 C.3 1 noname 0.0464 13 C4 9.6568 2.9605 0.1475 C.3 1 noname 0.0228 14 C5 7.4585 -0.1651 -3.1744 C.3 1 noname -0.0093 15 C6 10.1909 3.2644 1.5859 C.3 1 noname -0.0118 16 C7 8.7406 -0.6537 -3.7812 C.2 1 noname -0.0542 17 C8 11.1770 4.3813 1.7015 C.2 1 noname -0.0543 18 C9 7.9786 5.0169 -0.1821 C.2 1 noname 0.0479 19 C10 5.1517 -0.2853 -1.0641 C.2 1 noname 0.0498 20 C11 8.7362 -0.8185 -5.1970 C.2 1 noname -0.0568 21 C12 9.9685 -0.8891 -3.0681 C.2 1 noname -0.0568 22 C13 11.4025 4.8306 3.0515 C.2 1 noname -0.0568 23 C14 11.8485 5.0245 0.5937 C.2 1 noname -0.0568 24 C15 9.9221 -1.0928 -5.9120 C.2 1 noname -0.0604 25 C16 11.1621 -1.1774 -3.7776 C.2 1 noname -0.0604 26 C17 12.2574 5.9438 3.2732 C.2 1 noname -0.0604 27 C18 12.7050 6.1447 0.7969 C.2 1 noname -0.0604 28 C19 5.8793 5.9080 -0.9269 C.3 1 noname 0.0600 29 C20 5.0609 5.2137 -2.0174 C.3 1 noname -0.0228 30 C21 11.1403 -1.2559 -5.1991 C.2 1 noname -0.0616 31 C22 12.8742 6.5782 2.1428 C.2 1 noname -0.0616 32 C23 3.5732 5.4928 -1.7940 C.3 1 noname -0.0606 33 C24 5.4800 5.7487 -3.3882 C.3 1 noname -0.0606 34 C25 2.8505 -0.7134 -0.4865 C.3 1 noname 0.0937 35 C26 1.7619 -0.0388 0.1875 C.2 1 noname 0.0677 36 C27 1.0806 -0.4582 1.3293 C.2 1 noname 0.0435 37 C28 -0.2889 1.4446 1.0357 C.2 1 noname 0.0714 38 H1 9.3199 1.4197 -2.0221 H 1 noname 0.0617 39 H2 7.7122 2.0772 0.4926 H 1 noname 0.0309 40 H3 9.0692 0.9307 0.4636 H 1 noname 0.0309 41 H4 7.8646 -0.5193 -1.1061 H 1 noname 0.0500 42 H5 10.5498 2.6009 -0.3770 H 1 noname 0.0474 43 H6 6.6800 -0.9144 -3.3179 H 1 noname 0.0333 44 H7 7.0904 0.6454 -3.8034 H 1 noname 0.0333 45 H8 9.3500 3.4516 2.2537 H 1 noname 0.0332 46 H9 10.6211 2.3657 2.0279 H 1 noname 0.0332 47 H10 9.7282 4.5249 -1.3041 H 1 noname 0.1337 48 H11 6.0139 1.4711 -0.7255 H 1 noname 0.1338 49 H12 6.8387 2.8126 -1.7267 H 1 noname 0.2105 50 H13 7.8745 -0.7410 -5.7430 H 1 noname 0.0625 51 H14 10.0366 -0.7943 -2.0517 H 1 noname 0.0625 52 H15 10.9553 4.3569 3.8364 H 1 noname 0.0625 53 H16 11.7060 4.6691 -0.3517 H 1 noname 0.0625 54 H17 9.9047 -1.1730 -6.9287 H 1 noname 0.0622 55 H18 12.0343 -1.3282 -3.2707 H 1 noname 0.0622 56 H19 12.4297 6.2859 4.2185 H 1 noname 0.0622 57 H20 13.1722 6.6115 0.0196 H 1 noname 0.0622 58 H21 5.5808 5.5269 0.0496 H 1 noname 0.0576 59 H22 5.7012 6.9826 -0.9676 H 1 noname 0.0576 60 H23 5.2391 4.1392 -1.9767 H 1 noname 0.0320 61 H24 12.0059 -1.4305 -5.7097 H 1 noname 0.0622 62 H25 13.4696 7.3885 2.3140 H 1 noname 0.0622 63 H26 2.9902 4.9982 -2.5709 H 1 noname 0.0234 64 H27 3.2747 5.1116 -0.8175 H 1 noname 0.0234 65 H28 3.3950 6.5674 -1.8347 H 1 noname 0.0234 66 H29 4.8969 5.2541 -4.1650 H 1 noname 0.0234 67 H30 5.3018 6.8233 -3.4288 H 1 noname 0.0234 68 H31 6.5398 5.5499 -3.5473 H 1 noname 0.0234 69 H32 2.5562 -0.9450 -1.5101 H 1 noname 0.0634 70 H33 3.1139 -1.6398 0.0239 H 1 noname 0.0634 71 H34 1.3473 -1.3018 1.8369 H 1 noname 0.0852 72 H35 -1.0367 2.1158 1.2110 H 1 noname 0.0958 @BOND 1 1 35 1 2 1 37 1 3 10 2 1 4 2 49 1 5 3 18 1 6 3 28 1 7 4 19 1 8 4 34 1 9 5 18 2 10 6 19 2 11 13 7 1 12 7 18 1 13 7 47 1 14 12 8 1 15 8 19 1 16 8 48 1 17 9 36 1 18 9 37 2 19 10 11 1 20 10 12 1 21 10 38 1 22 11 13 1 23 11 39 1 24 11 40 1 25 12 14 1 26 12 41 1 27 13 15 1 28 13 42 1 29 14 16 1 30 14 43 1 31 14 44 1 32 15 17 1 33 15 45 1 34 15 46 1 35 16 20 2 36 16 21 1 37 17 22 2 38 17 23 1 39 20 24 1 40 20 50 1 41 21 25 2 42 21 51 1 43 22 26 1 44 22 52 1 45 23 27 2 46 23 53 1 47 24 30 2 48 24 54 1 49 25 30 1 50 25 55 1 51 26 31 2 52 26 56 1 53 27 31 1 54 27 57 1 55 28 29 1 56 28 58 1 57 28 59 1 58 29 32 1 59 29 33 1 60 29 60 1 61 30 61 1 62 31 62 1 63 32 63 1 64 32 64 1 65 32 65 1 66 33 66 1 67 33 67 1 68 33 68 1 69 34 35 1 70 34 69 1 71 34 70 1 72 35 36 2 73 36 71 1 74 37 72 1 @SUBSTRUCTURE 1 noname 1