@MOLECULE 76967244 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 3.6163 5.3915 0.8063 O.3 1 noname -0.2047 2 O2 3.4082 6.6006 -1.0825 O.2 1 noname -0.2519 3 O3 1.9922 8.1082 2.0717 O.3 1 noname -0.3954 4 O4 2.5361 5.0150 4.8193 O.3 1 noname -0.3954 5 O5 -0.0281 4.5004 2.6331 O.3 1 noname -0.3954 6 C1 7.4054 7.6649 1.7272 C.3 1 noname -0.0218 7 C2 5.8625 7.5405 1.3264 C.3 1 noname -0.0172 8 C3 7.4786 8.1293 3.2733 C.3 1 noname -0.0145 9 C4 5.5688 6.7332 -0.0022 C.3 1 noname 0.0572 10 C5 8.1880 6.3034 1.4985 C.3 1 noname -0.0469 11 C6 5.1430 8.9181 1.5658 C.3 1 noname -0.0303 12 C7 6.2520 8.8728 3.7591 C.2 1 noname -0.0748 13 C8 6.4447 5.4437 -0.0914 C.3 1 noname -0.0381 14 C9 8.7420 8.9727 3.7216 C.3 1 noname -0.0453 15 C10 7.3390 5.0755 1.1155 C.3 1 noname -0.0517 16 C11 8.2010 8.5510 0.7024 C.3 1 noname -0.0588 17 C12 7.4131 9.2292 5.9389 C.3 1 noname -0.0111 18 C13 6.0883 9.2837 5.1494 C.3 1 noname -0.0228 19 C14 8.6721 9.6262 5.1332 C.3 1 noname -0.0435 20 C15 5.2373 9.2424 2.9782 C.2 1 noname -0.0794 21 C16 5.7651 7.5020 -1.3250 C.3 1 noname -0.0499 22 C17 4.1196 6.2311 -0.1233 C.2 1 noname 0.1434 23 C18 7.3028 10.1145 7.1818 C.3 1 noname -0.0558 24 C19 7.5967 7.8571 6.2971 C.2 1 noname -0.0913 25 C20 2.2281 5.4123 1.1045 C.3 1 noname 0.0686 26 C21 6.6895 7.2386 7.0476 C.2 1 noname -0.0966 27 C22 2.0291 5.7538 2.5826 C.3 1 noname 0.0636 28 C23 0.5334 5.7762 2.9040 C.3 1 noname 0.0555 29 C24 2.7208 4.6981 3.4475 C.3 1 noname 0.0555 30 C25 2.6341 7.1284 2.8744 C.3 1 noname 0.0555 31 H1 5.4288 6.9071 2.1133 H 1 noname 0.0322 32 H2 7.5973 7.2029 3.8656 H 1 noname 0.0354 33 H3 8.7821 6.0728 2.3828 H 1 noname 0.0272 34 H4 8.7771 6.4592 0.5947 H 1 noname 0.0272 35 H5 4.0941 8.8344 1.2815 H 1 noname 0.0313 36 H6 5.6697 9.6460 0.9487 H 1 noname 0.0313 37 H7 5.8137 4.5930 -0.3490 H 1 noname 0.0277 38 H8 7.0487 5.5751 -0.9892 H 1 noname 0.0277 39 H9 8.9498 9.7401 2.9759 H 1 noname 0.0273 40 H10 9.5779 8.2733 3.7056 H 1 noname 0.0273 41 H11 6.7109 4.7905 1.9595 H 1 noname 0.0267 42 H12 7.9647 4.2096 0.8990 H 1 noname 0.0267 43 H13 9.2453 8.6118 1.0087 H 1 noname 0.0236 44 H14 7.7709 9.5522 0.6771 H 1 noname 0.0236 45 H15 8.1389 8.1036 -0.2897 H 1 noname 0.0236 46 H16 5.3506 8.6434 5.6330 H 1 noname 0.0321 47 H17 5.6691 10.2898 5.1347 H 1 noname 0.0321 48 H18 8.7128 10.7109 5.0339 H 1 noname 0.0275 49 H19 9.5676 9.3737 5.7009 H 1 noname 0.0275 50 H20 4.5045 9.7692 3.3850 H 1 noname 0.0575 51 H21 5.5341 6.8459 -2.1643 H 1 noname 0.0241 52 H22 5.1004 8.3657 -1.3454 H 1 noname 0.0241 53 H23 6.7994 7.8376 -1.4002 H 1 noname 0.0241 54 H24 8.2386 10.0761 7.7395 H 1 noname 0.0239 55 H25 6.4891 9.7560 7.8123 H 1 noname 0.0239 56 H26 7.1022 11.1423 6.8793 H 1 noname 0.0239 57 H27 8.3992 7.3675 5.9865 H 1 noname 0.0575 58 H28 1.7353 6.1644 0.4883 H 1 noname 0.0581 59 H29 1.7971 4.4330 0.8966 H 1 noname 0.0581 60 H30 6.8166 6.2886 7.2956 H 1 noname 0.0534 61 H31 5.8870 7.7281 7.3582 H 1 noname 0.0534 62 H32 2.2898 3.7188 3.2396 H 1 noname 0.0571 63 H33 3.7864 4.6821 3.2186 H 1 noname 0.0571 64 H34 2.4924 7.3717 3.9274 H 1 noname 0.0571 65 H35 3.6997 7.1124 2.6455 H 1 noname 0.0571 66 H36 0.0406 6.5283 2.2878 H 1 noname 0.0571 67 H37 0.3916 6.0195 3.9570 H 1 noname 0.0571 68 H38 2.3797 8.9887 2.2586 H 1 noname 0.2100 69 H39 2.9791 4.3388 5.3733 H 1 noname 0.2100 70 H40 -0.9862 4.5148 2.8390 H 1 noname 0.2100 @BOND 1 1 22 1 2 1 25 1 3 2 22 2 4 3 30 1 5 3 68 1 6 4 29 1 7 4 69 1 8 5 28 1 9 5 70 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 16 1 14 7 9 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 14 1 19 8 32 1 20 9 13 1 21 9 21 1 22 9 22 1 23 10 15 1 24 10 33 1 25 10 34 1 26 11 20 1 27 11 35 1 28 11 36 1 29 12 18 1 30 12 20 2 31 13 15 1 32 13 37 1 33 13 38 1 34 14 19 1 35 14 39 1 36 14 40 1 37 15 41 1 38 15 42 1 39 16 43 1 40 16 44 1 41 16 45 1 42 17 18 1 43 17 19 1 44 17 23 1 45 17 24 1 46 18 46 1 47 18 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 21 53 1 54 23 54 1 55 23 55 1 56 23 56 1 57 24 26 2 58 24 57 1 59 25 27 1 60 25 58 1 61 25 59 1 62 26 60 1 63 26 61 1 64 27 28 1 65 27 29 1 66 27 30 1 67 28 66 1 68 28 67 1 69 29 62 1 70 29 63 1 71 30 64 1 72 30 65 1 @SUBSTRUCTURE 1 noname 1