@MOLECULE 71587705 76 75 1 SMALL USER_CHARGES @ATOM 1 O1 5.4066 -2.6258 -0.1207 O.3 1 noname -0.2071 2 O2 7.5003 -3.4152 0.1358 O.2 1 noname -0.2542 3 C1 -0.4990 -0.7954 -0.7090 C.3 1 noname -0.0533 4 C2 1.0093 -0.5554 -0.7998 C.3 1 noname -0.0532 5 C3 -1.2435 0.4712 -1.1361 C.3 1 noname -0.0530 6 C4 1.7539 -1.8219 -0.3727 C.3 1 noname -0.0511 7 C5 -2.7519 0.2312 -1.0452 C.3 1 noname -0.0498 8 C6 3.2622 -1.5820 -0.4635 C.3 1 noname -0.0289 9 C7 5.7200 -7.3568 0.1698 C.3 1 noname -0.0528 10 C8 6.2117 -8.4506 -0.7802 C.3 1 noname -0.0533 11 C9 6.2521 -5.9999 -0.2958 C.3 1 noname -0.0439 12 C10 -3.4964 1.4978 -1.4724 C.3 1 noname -0.0350 13 C11 4.0068 -2.8485 -0.0364 C.3 1 noname 0.0564 14 C12 5.6796 -9.8075 -0.3147 C.3 1 noname -0.0535 15 C13 5.7603 -4.9060 0.6542 C.3 1 noname 0.0337 16 C14 6.1714 -10.9014 -1.2647 C.3 1 noname -0.0561 17 C15 6.2680 -3.6113 0.2100 C.2 1 noname 0.1399 18 C16 -4.9062 1.2735 -1.3875 C.2 1 noname -0.0870 19 C17 5.6393 -12.2582 -0.7992 C.3 1 noname -0.0654 20 C18 -3.2616 6.8029 -2.0860 C.3 1 noname -0.0498 21 C19 -2.3764 7.1674 -3.2795 C.3 1 noname -0.0532 22 C20 -5.7548 2.2443 -1.7132 C.2 1 noname -0.0859 23 C21 -4.5478 6.1433 -2.5876 C.3 1 noname -0.0350 24 C22 -5.2575 3.5125 -2.1483 C.3 1 noname -0.0169 25 C23 -1.0902 7.8269 -2.7779 C.3 1 noname -0.0561 26 C24 -5.3751 5.8026 -1.4721 C.2 1 noname -0.0870 27 C25 -5.7171 4.5349 -1.2604 C.2 1 noname -0.0859 28 C26 -0.2050 8.1914 -3.9715 C.3 1 noname -0.0654 29 H1 -0.7761 -1.6190 -1.3669 H 1 noname 0.0266 30 H2 -0.7660 -1.0449 0.3179 H 1 noname 0.0266 31 H3 1.2763 -0.3058 -1.8267 H 1 noname 0.0266 32 H4 1.2864 0.2683 -0.1419 H 1 noname 0.0266 33 H5 -0.9765 0.7208 -2.1630 H 1 noname 0.0267 34 H6 -0.9664 1.2949 -0.4782 H 1 noname 0.0267 35 H7 1.4768 -2.6456 -1.0306 H 1 noname 0.0267 36 H8 1.4869 -2.0715 0.6542 H 1 noname 0.0267 37 H9 -3.0290 -0.5925 -1.7032 H 1 noname 0.0270 38 H10 -3.0189 -0.0184 -0.0184 H 1 noname 0.0270 39 H11 3.5292 -1.3324 -1.4904 H 1 noname 0.0290 40 H12 3.5393 -0.7583 0.1944 H 1 noname 0.0290 41 H13 4.6301 -7.3389 0.1702 H 1 noname 0.0267 42 H14 6.0804 -7.5620 1.1778 H 1 noname 0.0267 43 H15 5.8513 -8.2454 -1.7882 H 1 noname 0.0266 44 H16 7.3016 -8.4685 -0.7807 H 1 noname 0.0266 45 H17 5.8916 -5.7947 -1.3038 H 1 noname 0.0272 46 H18 7.3419 -6.0178 -0.2962 H 1 noname 0.0272 47 H19 -3.2294 1.7473 -2.4993 H 1 noname 0.0309 48 H20 -3.2193 2.3214 -0.8144 H 1 noname 0.0309 49 H21 4.5898 -9.7897 -0.3142 H 1 noname 0.0266 50 H22 6.0401 -10.0127 0.6933 H 1 noname 0.0266 51 H23 3.7296 -3.6722 -0.6943 H 1 noname 0.0573 52 H24 3.7397 -3.0981 0.9905 H 1 noname 0.0573 53 H25 4.6704 -4.8882 0.6547 H 1 noname 0.0372 54 H26 6.1207 -5.1112 1.6622 H 1 noname 0.0372 55 H27 5.8110 -10.6962 -2.2727 H 1 noname 0.0264 56 H28 7.2613 -10.9192 -1.2652 H 1 noname 0.0264 57 H29 -5.2505 0.3955 -1.0862 H 1 noname 0.0572 58 H30 5.9897 -13.0375 -1.4760 H 1 noname 0.0230 59 H31 4.5495 -12.2404 -0.7987 H 1 noname 0.0230 60 H32 5.9998 -12.4634 0.2088 H 1 noname 0.0230 61 H33 -3.5099 7.7061 -1.5286 H 1 noname 0.0270 62 H34 -2.7276 6.1099 -1.4358 H 1 noname 0.0270 63 H35 -2.9104 7.8603 -3.9297 H 1 noname 0.0266 64 H36 -2.1280 6.2642 -3.8369 H 1 noname 0.0266 65 H37 -6.7308 2.0891 -1.6545 H 1 noname 0.0575 66 H38 -5.0818 6.8362 -3.2378 H 1 noname 0.0309 67 H39 -4.2994 5.2401 -3.1450 H 1 noname 0.0309 68 H40 -5.6179 3.7177 -3.1563 H 1 noname 0.0353 69 H41 -4.1676 3.4947 -2.1488 H 1 noname 0.0353 70 H42 -1.3385 8.7301 -2.2205 H 1 noname 0.0264 71 H43 -0.5562 7.1340 -2.1277 H 1 noname 0.0264 72 H44 -5.6933 6.5104 -0.8574 H 1 noname 0.0572 73 H45 -6.2899 4.2991 -0.4882 H 1 noname 0.0575 74 H46 0.7113 8.6613 -3.6141 H 1 noname 0.0230 75 H47 -0.7390 8.8844 -4.6217 H 1 noname 0.0230 76 H48 0.0434 7.2883 -4.5289 H 1 noname 0.0230 @BOND 1 1 13 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 29 1 7 3 30 1 8 4 6 1 9 4 31 1 10 4 32 1 11 5 7 1 12 5 33 1 13 5 34 1 14 6 8 1 15 6 35 1 16 6 36 1 17 7 12 1 18 7 37 1 19 7 38 1 20 8 13 1 21 8 39 1 22 8 40 1 23 9 10 1 24 9 11 1 25 9 41 1 26 9 42 1 27 10 14 1 28 10 43 1 29 10 44 1 30 11 15 1 31 11 45 1 32 11 46 1 33 12 18 1 34 12 47 1 35 12 48 1 36 13 51 1 37 13 52 1 38 14 16 1 39 14 49 1 40 14 50 1 41 15 17 1 42 15 53 1 43 15 54 1 44 16 19 1 45 16 55 1 46 16 56 1 47 18 22 2 48 18 57 1 49 19 58 1 50 19 59 1 51 19 60 1 52 20 21 1 53 20 23 1 54 20 61 1 55 20 62 1 56 21 25 1 57 21 63 1 58 21 64 1 59 22 24 1 60 22 65 1 61 23 26 1 62 23 66 1 63 23 67 1 64 24 27 1 65 24 68 1 66 24 69 1 67 25 28 1 68 25 70 1 69 25 71 1 70 26 27 2 71 26 72 1 72 27 73 1 73 28 74 1 74 28 75 1 75 28 76 1 @SUBSTRUCTURE 1 noname 1