@MOLECULE DB03696 81 84 1 SMALL USER_CHARGES @ATOM 1 O1 1.8975 0.0346 0.5461 O.3 1 noname -0.3924 2 C1 1.1079 0.8239 -0.3291 C.3 1 noname 0.0595 3 C2 -0.2715 1.0489 0.3666 C.3 1 noname -0.0057 4 C3 1.1593 0.0645 -1.6881 C.3 1 noname -0.0256 5 C4 -1.4376 1.1681 -0.6587 C.3 1 noname -0.0243 6 C5 -0.2113 2.3172 1.2202 C.3 1 noname -0.0571 7 C6 -0.5522 -0.1423 1.2848 C.3 1 noname -0.0571 8 C7 -0.1331 0.1846 -2.5455 C.3 1 noname -0.0413 9 C8 -1.4876 0.0051 -1.7516 C.3 1 noname -0.0078 10 C9 -2.7778 1.3842 0.0624 C.3 1 noname -0.0452 11 C10 -2.7007 0.1005 -2.6091 C.2 1 noname -0.0640 12 C11 -1.6013 -1.4308 -1.1145 C.3 1 noname -0.0556 13 C12 -3.8503 1.6382 -1.0021 C.3 1 noname -0.0308 14 C13 -3.8287 0.7664 -2.1982 C.2 1 noname -0.0640 15 C14 -2.7240 -0.6142 -3.9350 C.3 1 noname -0.0306 16 C15 -5.0527 0.6940 -3.0233 C.3 1 noname -0.0056 17 C16 -3.9465 -1.5335 -4.0720 C.3 1 noname -0.0430 18 C17 -5.1895 -0.7297 -3.6602 C.3 1 noname -0.0200 19 C18 -6.4740 0.4976 -2.4475 C.3 1 noname -0.0433 20 C19 -5.0269 1.9835 -3.9079 C.3 1 noname -0.0553 21 C20 -6.4148 -0.7478 -4.5480 C.3 1 noname -0.0325 22 C21 -5.6029 -1.4827 -2.3941 C.3 1 noname -0.0585 23 C22 -7.3878 -0.2279 -3.4807 C.3 1 noname -0.0488 24 C23 -6.7686 -2.1943 -4.8995 C.3 1 noname -0.0406 25 C24 -8.0075 -2.2126 -5.7971 C.3 1 noname -0.0469 26 C25 -5.5948 -2.8416 -5.6370 C.3 1 noname -0.0622 27 C26 -8.3613 -3.6590 -6.1486 C.3 1 noname -0.0345 28 C27 -9.5192 -3.6762 -6.9875 C.2 1 noname -0.0839 29 C28 -10.0104 -4.8342 -7.4194 C.2 1 noname -0.0822 30 C29 -9.3807 -6.0622 -7.0448 C.3 1 noname -0.0442 31 C30 -11.1683 -4.8513 -8.2583 C.3 1 noname -0.0442 32 H1 1.6807 0.2513 1.4558 H 1 noname 0.2104 33 H2 1.5143 1.8226 -0.4889 H 1 noname 0.0605 34 H3 1.9434 0.5510 -2.2684 H 1 noname 0.0293 35 H4 1.2458 -0.9916 -1.4329 H 1 noname 0.0293 36 H5 -1.2452 2.0828 -1.2194 H 1 noname 0.0318 37 H6 -0.2242 2.0457 2.2757 H 1 noname 0.0237 38 H7 0.7056 2.8626 0.9965 H 1 noname 0.0237 39 H8 -1.0724 2.9470 0.9965 H 1 noname 0.0237 40 H9 -0.4774 0.1751 2.3249 H 1 noname 0.0237 41 H10 -1.5559 -0.5212 1.0918 H 1 noname 0.0237 42 H11 0.1766 -0.9295 1.0918 H 1 noname 0.0237 43 H12 -0.1378 1.2105 -2.9138 H 1 noname 0.0276 44 H13 -0.0881 -0.6468 -3.2489 H 1 noname 0.0276 45 H14 -3.0326 0.4461 0.5555 H 1 noname 0.0273 46 H15 -2.6846 2.2994 0.6470 H 1 noname 0.0273 47 H16 -1.5947 -1.3476 -0.0277 H 1 noname 0.0239 48 H17 -2.5311 -1.8990 -1.4374 H 1 noname 0.0239 49 H18 -0.7567 -2.0394 -1.4374 H 1 noname 0.0239 50 H19 -4.8040 1.4178 -0.5225 H 1 noname 0.0313 51 H20 -3.6537 2.6374 -1.3906 H 1 noname 0.0313 52 H21 -2.8331 0.1633 -4.6911 H 1 noname 0.0313 53 H22 -1.8464 -1.2607 -3.9408 H 1 noname 0.0313 54 H23 -4.0532 -1.7697 -5.1308 H 1 noname 0.0276 55 H24 -3.8275 -2.3360 -3.3440 H 1 noname 0.0276 56 H25 -6.3707 -0.1740 -1.5952 H 1 noname 0.0276 57 H26 -6.8901 1.4953 -2.3080 H 1 noname 0.0276 58 H27 -5.0093 2.8642 -3.2659 H 1 noname 0.0239 59 H28 -4.1369 1.9747 -4.5371 H 1 noname 0.0239 60 H29 -5.9166 2.0103 -4.5371 H 1 noname 0.0239 61 H30 -6.3548 -0.2114 -5.4950 H 1 noname 0.0311 62 H31 -5.5441 -2.5561 -2.5743 H 1 noname 0.0236 63 H32 -4.9335 -1.2142 -1.5769 H 1 noname 0.0236 64 H33 -6.6256 -1.2142 -2.1293 H 1 noname 0.0236 65 H34 -7.8329 -1.0935 -2.9900 H 1 noname 0.0270 66 H35 -8.0261 0.5196 -3.9518 H 1 noname 0.0270 67 H36 -6.9743 -2.7505 -3.9849 H 1 noname 0.0303 68 H37 -8.8331 -1.8224 -5.2019 H 1 noname 0.0272 69 H38 -7.7279 -1.7216 -6.7293 H 1 noname 0.0272 70 H39 -4.8822 -3.2346 -4.9118 H 1 noname 0.0233 71 H40 -5.9627 -3.6551 -6.2624 H 1 noname 0.0233 72 H41 -5.1031 -2.0964 -6.2624 H 1 noname 0.0233 73 H42 -7.5526 -4.0639 -6.7569 H 1 noname 0.0310 74 H43 -8.6577 -4.1647 -5.2296 H 1 noname 0.0310 75 H44 -10.0447 -2.7768 -7.3084 H 1 noname 0.0575 76 H45 -9.3435 -6.1347 -5.9578 H 1 noname 0.0276 77 H46 -9.9512 -6.9001 -7.4455 H 1 noname 0.0276 78 H47 -8.3673 -6.0879 -7.4455 H 1 noname 0.0276 79 H48 -12.0654 -4.8646 -7.6393 H 1 noname 0.0276 80 H49 -11.1743 -3.9613 -8.8876 H 1 noname 0.0276 81 H50 -11.1479 -5.7411 -8.8876 H 1 noname 0.0276 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 8 9 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 16 20 1 22 17 18 1 23 18 21 1 24 18 22 1 25 19 23 1 26 21 24 1 27 21 23 1 28 24 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 2 33 29 30 1 34 29 31 1 35 1 32 1 36 2 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 10 45 1 49 10 46 1 50 12 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 13 51 1 55 15 52 1 56 15 53 1 57 17 54 1 58 17 55 1 59 19 56 1 60 19 57 1 61 20 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 22 62 1 66 22 63 1 67 22 64 1 68 23 65 1 69 23 66 1 70 24 67 1 71 25 68 1 72 25 69 1 73 26 70 1 74 26 71 1 75 26 72 1 76 27 73 1 77 27 74 1 78 28 75 1 79 30 76 1 80 30 77 1 81 30 78 1 82 31 79 1 83 31 80 1 84 31 81 1 @SUBSTRUCTURE 1 noname 1