@MOLECULE 72941994 61 62 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9963 9.6946 -7.3272 O.3 1 noname -0.3787 2 O2 -5.4149 7.1669 -6.6029 O.3 1 noname -0.1884 3 O3 -7.3450 7.1156 -5.4432 O.2 1 noname -0.2411 4 N1 -0.8390 6.1969 -7.9952 N.3 1 noname -0.2928 5 C1 -7.8680 8.4846 -8.2430 C.3 1 noname -0.0024 6 C2 -7.1046 8.8787 -6.9770 C.3 1 noname 0.1558 7 C3 -8.0340 9.6550 -6.0419 C.3 1 noname 0.0013 8 C4 -6.9385 7.7083 -9.1781 C.3 1 noname -0.0471 9 C5 -9.0620 7.6056 -7.8657 C.3 1 noname -0.0471 10 C6 -7.7019 7.3142 -10.4442 C.3 1 noname -0.0529 11 C7 -9.8254 7.2115 -9.1317 C.3 1 noname -0.0529 12 C8 -8.5463 10.9506 -6.7695 C.3 1 noname -0.0434 13 C9 -8.8960 6.4352 -10.0668 C.3 1 noname -0.0533 14 C10 -7.2829 9.9784 -4.7128 C.3 1 noname -0.0289 15 C11 -6.6286 7.6753 -6.3012 C.2 1 noname 0.1606 16 C12 -9.3430 11.9021 -5.8200 C.3 1 noname -0.0346 17 C13 -8.0086 10.9652 -3.9160 C.2 1 noname -0.0882 18 C14 -8.9181 11.8273 -4.4198 C.2 1 noname -0.0883 19 C15 -5.1831 5.7702 -6.4939 C.3 1 noname 0.1172 20 C16 -3.8969 5.4946 -6.8473 C.1 1 noname -0.0769 21 C17 -2.7695 5.2529 -7.1572 C.1 1 noname -0.0807 22 C18 -1.4833 4.9773 -7.5106 C.3 1 noname 0.0603 23 C19 0.5416 5.9010 -8.3746 C.3 1 noname -0.0037 24 C20 -1.5662 6.7030 -9.1582 C.3 1 noname -0.0037 25 C21 1.3025 5.3712 -7.1576 C.3 1 noname -0.0524 26 C22 -0.8919 7.9794 -9.6654 C.3 1 noname -0.0524 27 H1 -8.2233 9.3831 -8.7476 H 1 noname 0.0338 28 H2 -8.9170 9.0761 -5.7714 H 1 noname 0.0341 29 H3 -9.7242 8.1586 -7.1995 H 1 noname 0.0270 30 H4 -8.7067 6.7071 -7.3611 H 1 noname 0.0270 31 H5 -6.5832 6.8098 -8.6736 H 1 noname 0.0270 32 H6 -6.0878 8.3346 -9.4470 H 1 noname 0.0270 33 H7 -8.0572 8.2127 -10.9487 H 1 noname 0.0267 34 H8 -7.0398 6.7612 -11.1104 H 1 noname 0.0267 35 H9 -10.6761 6.5852 -8.8629 H 1 noname 0.0267 36 H10 -10.1808 8.1100 -9.6363 H 1 noname 0.0267 37 H11 -9.1761 10.6685 -7.6132 H 1 noname 0.0274 38 H12 -7.6607 11.4994 -7.0898 H 1 noname 0.0274 39 H13 -9.4399 6.1544 -10.9687 H 1 noname 0.0266 40 H14 -8.5407 5.5367 -9.5623 H 1 noname 0.0266 41 H15 -7.1593 9.0634 -4.1335 H 1 noname 0.0313 42 H16 -6.2859 10.3804 -4.8928 H 1 noname 0.0313 43 H17 -10.4072 11.6768 -5.8893 H 1 noname 0.0309 44 H18 -9.3008 12.9349 -6.1659 H 1 noname 0.0309 45 H19 -5.4010 9.1973 -7.9262 H 1 noname 0.2116 46 H20 -7.8217 11.0043 -2.9446 H 1 noname 0.0572 47 H21 -9.3344 12.4649 -3.7871 H 1 noname 0.0572 48 H22 -5.8643 5.2361 -7.1562 H 1 noname 0.0714 49 H23 -5.3532 5.4529 -5.4651 H 1 noname 0.0714 50 H24 -1.4765 4.2248 -8.2991 H 1 noname 0.0570 51 H25 -0.9412 4.5999 -6.6435 H 1 noname 0.0570 52 H26 0.5484 5.1485 -9.1631 H 1 noname 0.0428 53 H27 1.0219 6.8102 -8.7359 H 1 noname 0.0428 54 H28 -2.5955 6.9237 -8.8754 H 1 noname 0.0428 55 H29 -1.5594 5.9506 -9.9467 H 1 noname 0.0428 56 H30 -1.4340 8.3568 -10.5324 H 1 noname 0.0243 57 H31 2.3318 5.1506 -7.4404 H 1 noname 0.0243 58 H32 0.8222 4.4620 -6.7962 H 1 noname 0.0243 59 H33 1.2957 6.1237 -6.3690 H 1 noname 0.0243 60 H34 -0.8987 8.7319 -8.8768 H 1 noname 0.0243 61 H35 0.1374 7.7588 -9.9482 H 1 noname 0.0243 @BOND 1 1 6 1 2 1 45 1 3 2 15 1 4 2 19 1 5 3 15 2 6 4 22 1 7 4 23 1 8 4 24 1 9 5 6 1 10 5 8 1 11 5 9 1 12 5 27 1 13 6 7 1 14 6 15 1 15 7 12 1 16 7 14 1 17 7 28 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 29 1 23 9 30 1 24 10 13 1 25 10 33 1 26 10 34 1 27 11 13 1 28 11 35 1 29 11 36 1 30 12 16 1 31 12 37 1 32 12 38 1 33 13 39 1 34 13 40 1 35 14 17 1 36 14 41 1 37 14 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 17 18 2 42 17 46 1 43 18 47 1 44 19 20 1 45 19 48 1 46 19 49 1 47 20 21 3 48 21 22 1 49 22 50 1 50 22 51 1 51 23 25 1 52 23 52 1 53 23 53 1 54 24 26 1 55 24 54 1 56 24 55 1 57 25 57 1 58 25 58 1 59 25 59 1 60 26 56 1 61 26 60 1 62 26 61 1 @SUBSTRUCTURE 1 noname 1