@MOLECULE 72941562 76 75 1 SMALL USER_CHARGES @ATOM 1 P1 -12.2263 7.8927 0.0530 P 1 noname 0.0148 2 O1 -3.8479 8.7044 0.6745 O.3 1 noname -0.3789 3 O2 -7.4818 8.4088 0.7784 O.3 1 noname -0.3765 4 O3 -10.8268 7.9156 -0.5893 O.3 1 noname -0.1528 5 O4 -13.2862 7.6376 -1.0347 O.3 1 noname -0.1645 6 O5 -12.5022 9.2476 0.7309 O.3 1 noname -0.1645 7 O6 -12.2858 6.8428 1.0368 O.2 1 noname -0.1967 8 C1 6.9032 10.0445 3.4473 C.3 1 noname -0.0533 9 C2 8.2935 10.0672 2.8092 C.3 1 noname -0.0533 10 C3 5.8501 9.7910 2.3667 C.3 1 noname -0.0533 11 C4 9.3466 10.3207 3.8898 C.3 1 noname -0.0533 12 C5 4.4597 9.7683 3.0049 C.3 1 noname -0.0533 13 C6 10.7370 10.3434 3.2517 C.3 1 noname -0.0533 14 C7 3.4067 9.5148 1.9242 C.3 1 noname -0.0533 15 C8 11.7900 10.5969 4.3323 C.3 1 noname -0.0533 16 C9 2.0163 9.4921 2.5624 C.3 1 noname -0.0533 17 C10 13.1804 10.6196 3.6942 C.3 1 noname -0.0533 18 C11 0.9633 9.2386 1.4818 C.3 1 noname -0.0532 19 C12 14.2334 10.8731 4.7748 C.3 1 noname -0.0533 20 C13 -0.4271 9.2159 2.1199 C.3 1 noname -0.0511 21 C14 15.6238 10.8958 4.1366 C.3 1 noname -0.0535 22 C15 -1.4802 8.9624 1.0393 C.3 1 noname -0.0296 23 C16 16.6769 11.1493 5.2173 C.3 1 noname -0.0561 24 C17 -2.8705 8.9397 1.6774 C.3 1 noname 0.0468 25 C18 18.0672 11.1720 4.5791 C.3 1 noname -0.0654 26 C19 -5.1383 8.6833 1.2668 C.3 1 noname 0.0701 27 C20 -6.1913 8.4299 0.1861 C.3 1 noname 0.0702 28 C21 -8.4591 8.1735 -0.2245 C.3 1 noname 0.0712 29 C22 -9.8495 8.1508 0.4136 C.3 1 noname 0.0859 30 H1 6.8581 9.2498 4.1920 H 1 noname 0.0266 31 H2 6.7079 11.0035 3.9271 H 1 noname 0.0266 32 H3 8.4888 9.1082 2.3294 H 1 noname 0.0266 33 H4 8.3386 10.8619 2.0645 H 1 noname 0.0266 34 H5 6.0454 8.8320 1.8869 H 1 noname 0.0266 35 H6 5.8951 10.5857 1.6220 H 1 noname 0.0266 36 H7 9.3016 9.5260 4.6345 H 1 noname 0.0266 37 H8 9.1513 11.2797 4.3696 H 1 noname 0.0266 38 H9 4.4147 8.9736 3.7495 H 1 noname 0.0266 39 H10 4.2644 10.7273 3.4847 H 1 noname 0.0266 40 H11 10.9323 9.3844 2.7719 H 1 noname 0.0266 41 H12 10.7820 11.1381 2.5070 H 1 noname 0.0266 42 H13 3.6020 8.5558 1.4444 H 1 noname 0.0266 43 H14 3.4517 10.3095 1.1796 H 1 noname 0.0266 44 H15 11.7450 9.8022 5.0770 H 1 noname 0.0266 45 H16 11.5947 11.5559 4.8121 H 1 noname 0.0266 46 H17 1.9713 8.6974 3.3071 H 1 noname 0.0266 47 H18 1.8210 10.4511 3.0422 H 1 noname 0.0266 48 H19 13.3757 9.6606 3.2143 H 1 noname 0.0266 49 H20 13.2254 11.4143 2.9495 H 1 noname 0.0266 50 H21 1.1586 8.2796 1.0020 H 1 noname 0.0266 51 H22 1.0083 10.0333 0.7371 H 1 noname 0.0266 52 H23 14.1884 10.0784 5.5195 H 1 noname 0.0266 53 H24 14.0381 11.8321 5.2546 H 1 noname 0.0266 54 H25 -0.4721 8.4212 2.8646 H 1 noname 0.0267 55 H26 -0.6224 10.1749 2.5997 H 1 noname 0.0267 56 H27 15.8191 9.9368 3.6568 H 1 noname 0.0266 57 H28 15.6688 11.6905 3.3919 H 1 noname 0.0266 58 H29 -1.2849 8.0034 0.5595 H 1 noname 0.0290 59 H30 -1.4351 9.7571 0.2946 H 1 noname 0.0290 60 H31 16.6318 10.3546 5.9619 H 1 noname 0.0264 61 H32 16.4816 12.1083 5.6971 H 1 noname 0.0264 62 H33 -2.9156 8.1450 2.4221 H 1 noname 0.0566 63 H34 -3.0658 9.8987 2.1572 H 1 noname 0.0566 64 H35 18.8174 11.3526 5.3490 H 1 noname 0.0230 65 H36 18.2625 10.2130 4.0993 H 1 noname 0.0230 66 H37 18.1123 11.9667 3.8344 H 1 noname 0.0230 67 H38 -5.1833 7.8887 2.0114 H 1 noname 0.0590 68 H39 -5.3336 9.6424 1.7466 H 1 noname 0.0590 69 H40 -5.9961 7.4709 -0.2937 H 1 noname 0.0590 70 H41 -6.1463 9.2246 -0.5585 H 1 noname 0.0590 71 H42 -8.2638 7.2145 -0.7043 H 1 noname 0.0590 72 H43 -8.4141 8.9682 -0.9692 H 1 noname 0.0590 73 H44 -9.8945 7.3561 1.1583 H 1 noname 0.0601 74 H45 -10.0448 9.1098 0.8934 H 1 noname 0.0601 75 H46 -12.4617 9.9621 0.0614 H 1 noname 0.2283 76 H47 -13.2457 8.3520 -1.7042 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 1 7 2 5 2 24 1 6 2 26 1 7 3 27 1 8 3 28 1 9 4 29 1 10 5 76 1 11 6 75 1 12 8 9 1 13 8 10 1 14 8 30 1 15 8 31 1 16 9 11 1 17 9 32 1 18 9 33 1 19 10 12 1 20 10 34 1 21 10 35 1 22 11 13 1 23 11 36 1 24 11 37 1 25 12 14 1 26 12 38 1 27 12 39 1 28 13 15 1 29 13 40 1 30 13 41 1 31 14 16 1 32 14 42 1 33 14 43 1 34 15 17 1 35 15 44 1 36 15 45 1 37 16 18 1 38 16 46 1 39 16 47 1 40 17 19 1 41 17 48 1 42 17 49 1 43 18 20 1 44 18 50 1 45 18 51 1 46 19 21 1 47 19 52 1 48 19 53 1 49 20 22 1 50 20 54 1 51 20 55 1 52 21 23 1 53 21 56 1 54 21 57 1 55 22 24 1 56 22 58 1 57 22 59 1 58 23 25 1 59 23 60 1 60 23 61 1 61 24 62 1 62 24 63 1 63 25 64 1 64 25 65 1 65 25 66 1 66 26 27 1 67 26 67 1 68 26 68 1 69 27 69 1 70 27 70 1 71 28 29 1 72 28 71 1 73 28 72 1 74 29 73 1 75 29 74 1 @SUBSTRUCTURE 1 noname 1