@MOLECULE 71587533 86 85 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7406 2.5117 -0.3151 O.3 1 noname -0.2069 2 O2 -1.9830 3.8953 -0.0525 O.2 1 noname -0.2542 3 C1 -6.1027 2.9755 -0.2097 C.3 1 noname -0.0172 4 C2 -7.1308 3.9926 0.2897 C.3 1 noname -0.0482 5 C3 -6.3630 1.6206 0.4517 C.3 1 noname -0.0482 6 C4 -6.8706 5.3476 -0.3716 C.3 1 noname -0.0529 7 C5 -4.6948 3.4557 0.1483 C.3 1 noname 0.0592 8 C6 -7.7709 1.1404 0.0937 C.3 1 noname -0.0532 9 C7 -7.8987 6.3647 0.1277 C.3 1 noname -0.0533 10 C8 5.6160 -0.4153 1.1827 C.3 1 noname -0.0533 11 C9 4.6630 0.7707 1.0215 C.3 1 noname -0.0533 12 C10 7.0397 0.1005 1.4013 C.3 1 noname -0.0533 13 C11 3.2392 0.2549 0.8029 C.3 1 noname -0.0533 14 C12 -7.6384 7.7196 -0.5336 C.3 1 noname -0.0535 15 C13 7.9928 -1.0855 1.5624 C.3 1 noname -0.0533 16 C14 -8.0311 -0.2145 0.7550 C.3 1 noname -0.0561 17 C15 2.2862 1.4409 0.6417 C.3 1 noname -0.0533 18 C16 9.4165 -0.5697 1.7810 C.3 1 noname -0.0533 19 C17 0.8625 0.9250 0.4231 C.3 1 noname -0.0528 20 C18 10.3695 -1.7557 1.9422 C.3 1 noname -0.0533 21 C19 -0.0906 2.1111 0.2620 C.3 1 noname -0.0439 22 C20 -1.5143 1.5952 0.0434 C.3 1 noname 0.0337 23 C21 11.7933 -1.2399 2.1608 C.3 1 noname -0.0533 24 C22 -8.6666 8.7367 -0.0342 C.3 1 noname -0.0561 25 C23 -2.4237 2.7270 -0.1104 C.2 1 noname 0.1400 26 C24 -9.4390 -0.6947 0.3970 C.3 1 noname -0.0654 27 C25 12.7463 -2.4259 2.3219 C.3 1 noname -0.0535 28 C26 -8.4063 10.0916 -0.6956 C.3 1 noname -0.0654 29 C27 14.1701 -1.9101 2.5405 C.3 1 noname -0.0561 30 C28 15.1231 -3.0961 2.7017 C.3 1 noname -0.0654 31 H1 -6.1879 2.8741 -1.2916 H 1 noname 0.0326 32 H2 -8.1339 3.6505 0.0347 H 1 noname 0.0270 33 H3 -7.0457 4.0941 1.3716 H 1 noname 0.0270 34 H4 -6.2778 1.7220 1.5336 H 1 noname 0.0270 35 H5 -5.6305 0.8960 0.0959 H 1 noname 0.0270 36 H6 -6.9557 5.2461 -1.4536 H 1 noname 0.0267 37 H7 -5.8676 5.6897 -0.1166 H 1 noname 0.0267 38 H8 -4.6097 3.5572 1.2302 H 1 noname 0.0575 39 H9 -4.5094 4.4210 -0.3228 H 1 noname 0.0575 40 H10 -8.5033 1.8650 0.4494 H 1 noname 0.0266 41 H11 -7.8560 1.0390 -0.9882 H 1 noname 0.0266 42 H12 -8.9017 6.0226 -0.1273 H 1 noname 0.0266 43 H13 -7.8136 6.4661 1.2096 H 1 noname 0.0266 44 H14 5.3103 -1.0131 2.0413 H 1 noname 0.0266 45 H15 5.5864 -1.0301 0.2830 H 1 noname 0.0266 46 H16 4.6926 1.3854 1.9211 H 1 noname 0.0266 47 H17 4.9687 1.3684 0.1628 H 1 noname 0.0266 48 H18 7.0693 0.7152 2.3009 H 1 noname 0.0266 49 H19 7.3455 0.6982 0.5426 H 1 noname 0.0266 50 H20 2.9335 -0.3429 1.6616 H 1 noname 0.0266 51 H21 3.2096 -0.3599 -0.0967 H 1 noname 0.0266 52 H22 -7.7236 7.6182 -1.6155 H 1 noname 0.0266 53 H23 -6.6354 8.0617 -0.2786 H 1 noname 0.0266 54 H24 7.6870 -1.6832 2.4211 H 1 noname 0.0266 55 H25 7.9632 -1.7002 0.6628 H 1 noname 0.0266 56 H26 -7.9460 -0.1131 1.8369 H 1 noname 0.0264 57 H27 -7.2987 -0.9391 0.3993 H 1 noname 0.0264 58 H28 2.3158 2.0556 1.5414 H 1 noname 0.0266 59 H29 2.5919 2.0386 -0.2169 H 1 noname 0.0266 60 H30 9.4461 0.0450 2.6807 H 1 noname 0.0266 61 H31 9.7223 0.0280 0.9223 H 1 noname 0.0266 62 H32 0.5567 0.3273 1.2818 H 1 noname 0.0267 63 H33 0.8329 0.3103 -0.4765 H 1 noname 0.0267 64 H34 10.0638 -2.3534 2.8009 H 1 noname 0.0266 65 H35 10.3400 -2.3704 1.0425 H 1 noname 0.0266 66 H36 -0.0610 2.7258 1.1616 H 1 noname 0.0272 67 H37 0.2152 2.7088 -0.5967 H 1 noname 0.0272 68 H38 -1.8200 0.9975 0.9021 H 1 noname 0.0372 69 H39 -1.5439 0.9805 -0.8563 H 1 noname 0.0372 70 H40 11.8229 -0.6252 3.0604 H 1 noname 0.0266 71 H41 12.0990 -0.6422 1.3021 H 1 noname 0.0266 72 H42 -9.6696 8.3946 -0.2893 H 1 noname 0.0264 73 H43 -8.5814 8.8382 1.0477 H 1 noname 0.0264 74 H44 -9.6244 -1.6600 0.8682 H 1 noname 0.0230 75 H45 -10.1715 0.0299 0.7528 H 1 noname 0.0230 76 H46 -9.5242 -0.7962 -0.6849 H 1 noname 0.0230 77 H47 12.4406 -3.0236 3.1806 H 1 noname 0.0266 78 H48 12.7167 -3.0406 1.4223 H 1 noname 0.0266 79 H49 -9.1388 10.8162 -0.3398 H 1 noname 0.0230 80 H50 -8.4915 9.9902 -1.7775 H 1 noname 0.0230 81 H51 -7.4033 10.4337 -0.4405 H 1 noname 0.0230 82 H52 14.1996 -1.2953 3.4402 H 1 noname 0.0264 83 H53 14.4758 -1.3123 1.6819 H 1 noname 0.0264 84 H54 16.1374 -2.7286 2.8574 H 1 noname 0.0230 85 H55 14.8173 -3.6938 3.5604 H 1 noname 0.0230 86 H56 15.0935 -3.7108 1.8021 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 25 1 3 2 25 2 4 3 4 1 5 3 5 1 6 3 7 1 7 3 31 1 8 4 6 1 9 4 32 1 10 4 33 1 11 5 8 1 12 5 34 1 13 5 35 1 14 6 9 1 15 6 36 1 16 6 37 1 17 7 38 1 18 7 39 1 19 8 16 1 20 8 40 1 21 8 41 1 22 9 14 1 23 9 42 1 24 9 43 1 25 10 11 1 26 10 12 1 27 10 44 1 28 10 45 1 29 11 13 1 30 11 46 1 31 11 47 1 32 12 15 1 33 12 48 1 34 12 49 1 35 13 17 1 36 13 50 1 37 13 51 1 38 14 24 1 39 14 52 1 40 14 53 1 41 15 18 1 42 15 54 1 43 15 55 1 44 16 26 1 45 16 56 1 46 16 57 1 47 17 19 1 48 17 58 1 49 17 59 1 50 18 20 1 51 18 60 1 52 18 61 1 53 19 21 1 54 19 62 1 55 19 63 1 56 20 23 1 57 20 64 1 58 20 65 1 59 21 22 1 60 21 66 1 61 21 67 1 62 22 25 1 63 22 68 1 64 22 69 1 65 23 27 1 66 23 70 1 67 23 71 1 68 24 28 1 69 24 72 1 70 24 73 1 71 26 74 1 72 26 75 1 73 26 76 1 74 27 29 1 75 27 77 1 76 27 78 1 77 28 79 1 78 28 80 1 79 28 81 1 80 29 30 1 81 29 82 1 82 29 83 1 83 30 84 1 84 30 85 1 85 30 86 1 @SUBSTRUCTURE 1 noname 1