@MOLECULE 71587777 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1703 0.8545 4.9203 O.2 1 noname -0.2833 2 O2 2.4580 2.7170 5.7304 O.3 1 noname -0.2869 3 O3 1.1105 1.6335 3.8049 O.3 1 noname -0.2869 4 O4 3.6336 6.4423 2.7478 O.3 1 noname -0.3845 5 O5 0.3374 -0.6887 6.5426 O.2 1 noname -0.2831 6 O6 -0.9366 -0.8422 11.7932 O.3 1 noname -0.1973 7 O7 -2.3260 -2.2960 10.6839 O.2 1 noname -0.2523 8 N1 -1.3948 3.5568 5.0275 N.3 1 noname -0.2913 9 N2 -1.4832 0.5144 7.1434 N.3 1 noname 0.0829 10 N3 -0.7353 -1.1027 9.5392 N.3 1 noname -0.0297 11 C1 -1.8794 2.7205 6.1491 C.3 1 noname 0.0841 12 C2 -3.4128 2.7475 6.0617 C.3 1 noname -0.0278 13 C3 -2.3557 4.6883 5.0141 C.3 1 noname -0.0012 14 C4 -3.6944 4.1734 5.5747 C.3 1 noname -0.0384 15 C5 0.0696 3.9073 5.0259 C.3 1 noname 0.0462 16 C6 0.4215 4.7581 3.7814 C.3 1 noname -0.0370 17 C7 -1.4661 1.3119 6.0440 C.2 1 noname 0.0891 18 C8 1.8909 5.2574 3.8392 C.3 1 noname -0.0286 19 C9 2.2554 6.0609 2.5903 C.3 1 noname 0.0463 20 C10 -0.7015 -0.5975 7.2340 C.2 1 noname 0.0894 21 C11 -1.0187 -1.6392 8.2604 C.3 1 noname 0.0944 22 C12 -0.2033 -2.9606 8.1033 C.3 1 noname -0.0034 23 C13 -0.6397 -3.6747 6.7390 C.2 1 noname -0.0541 24 C14 4.2227 7.1208 1.6363 C.3 1 noname 0.0356 25 C15 -1.3896 -1.4532 10.6803 C.2 1 noname 0.0512 26 C16 0.0111 -3.4307 5.4561 C.2 1 noname -0.0567 27 C17 -1.7933 -4.5617 6.6205 C.2 1 noname -0.0567 28 C18 -0.5033 -3.8868 4.2366 C.2 1 noname -0.0604 29 C19 -2.2490 -5.0821 5.4007 C.2 1 noname -0.0604 30 C20 -1.6205 -4.7347 4.1938 C.2 1 noname -0.0616 31 C21 -1.4220 -1.0574 13.1092 C.3 1 noname 0.0828 32 C22 -0.6978 -0.2354 14.0827 C.2 1 noname -0.0434 33 C23 -1.0838 -0.3335 15.4340 C.2 1 noname -0.0497 34 C24 0.3561 0.6378 13.7131 C.2 1 noname -0.0497 35 C25 -0.4203 0.4345 16.4010 C.2 1 noname -0.0585 36 C26 1.0115 1.3995 14.6856 C.2 1 noname -0.0585 37 C27 0.6238 1.2981 16.0295 C.2 1 noname -0.0611 38 B1 1.1305 2.6214 4.9714 B 1 noname 0.1891 39 H1 -1.5305 3.1239 7.1081 H 1 noname 0.0564 40 H2 -3.8782 2.5207 7.0284 H 1 noname 0.0288 41 H3 -3.7853 2.0355 5.3146 H 1 noname 0.0288 42 H4 -1.9921 5.5084 5.6383 H 1 noname 0.0430 43 H5 -2.5038 5.0419 3.9914 H 1 noname 0.0430 44 H6 -4.0125 4.8050 6.4066 H 1 noname 0.0280 45 H7 -4.4625 4.1770 4.7947 H 1 noname 0.0280 46 H8 0.2872 4.4688 5.9317 H 1 noname 0.0433 47 H9 -0.2340 5.6264 3.6754 H 1 noname 0.0278 48 H10 0.2764 4.1564 2.8893 H 1 noname 0.0278 49 H11 2.0392 5.8726 4.7286 H 1 noname 0.0290 50 H12 2.6002 4.4337 3.8865 H 1 noname 0.0290 51 H13 -2.0125 0.7688 7.9246 H 1 noname 0.1401 52 H14 1.5903 6.9236 2.4765 H 1 noname 0.0566 53 H15 2.1145 5.3895 1.7441 H 1 noname 0.0566 54 H16 -2.0879 -1.8884 8.1997 H 1 noname 0.0570 55 H17 3.1394 2.9644 5.0733 H 1 noname 0.1898 56 H18 1.7881 1.8924 3.1459 H 1 noname 0.1898 57 H19 -0.4166 -3.6213 8.9435 H 1 noname 0.0337 58 H20 0.8459 -2.6659 8.0832 H 1 noname 0.0337 59 H21 -0.0222 -0.4423 9.5971 H 1 noname 0.1343 60 H22 5.2612 7.3599 1.8655 H 1 noname 0.0529 61 H23 3.6729 8.0411 1.4395 H 1 noname 0.0529 62 H24 4.1833 6.4787 0.7564 H 1 noname 0.0529 63 H25 0.8671 -2.8643 5.4409 H 1 noname 0.0625 64 H26 -2.3225 -4.7969 7.4648 H 1 noname 0.0625 65 H27 -0.0682 -3.6053 3.3723 H 1 noname 0.0622 66 H28 -3.0449 -5.7088 5.3887 H 1 noname 0.0622 67 H29 -1.9652 -5.0948 3.3056 H 1 noname 0.0622 68 H30 -2.4842 -0.8161 13.1487 H 1 noname 0.0625 69 H31 -1.3945 -2.1092 13.3940 H 1 noname 0.0625 70 H32 -1.8437 -0.9563 15.7327 H 1 noname 0.0626 71 H33 0.6696 0.7415 12.7438 H 1 noname 0.0626 72 H34 -0.7012 0.3617 17.3773 H 1 noname 0.0622 73 H35 1.7691 2.0249 14.4091 H 1 noname 0.0622 74 H36 1.1032 1.8539 16.7351 H 1 noname 0.0622 @BOND 1 1 17 2 2 2 38 1 3 2 55 1 4 3 38 1 5 3 56 1 6 4 19 1 7 4 24 1 8 5 20 2 9 6 25 1 10 6 31 1 11 7 25 2 12 8 11 1 13 8 13 1 14 8 15 1 15 9 17 1 16 9 20 1 17 9 51 1 18 21 10 1 19 10 25 1 20 10 59 1 21 11 12 1 22 11 17 1 23 11 39 1 24 12 14 1 25 12 40 1 26 12 41 1 27 13 14 1 28 13 42 1 29 13 43 1 30 14 44 1 31 14 45 1 32 15 16 1 33 15 38 1 34 15 46 1 35 16 18 1 36 16 47 1 37 16 48 1 38 18 19 1 39 18 49 1 40 18 50 1 41 19 52 1 42 19 53 1 43 20 21 1 44 21 22 1 45 21 54 1 46 22 23 1 47 22 57 1 48 22 58 1 49 23 26 2 50 23 27 1 51 24 60 1 52 24 61 1 53 24 62 1 54 26 28 1 55 26 63 1 56 27 29 2 57 27 64 1 58 28 30 2 59 28 65 1 60 29 30 1 61 29 66 1 62 30 67 1 63 31 32 1 64 31 68 1 65 31 69 1 66 32 33 2 67 32 34 1 68 33 35 1 69 33 70 1 70 34 36 2 71 34 71 1 72 35 37 2 73 35 72 1 74 36 37 1 75 36 73 1 76 37 74 1 @SUBSTRUCTURE 1 noname 1