@MOLECULE DB01022 79 80 1 SMALL USER_CHARGES @ATOM 1 O1 2.2379 -1.0327 0.0642 O.2 1 noname -0.2961 2 C1 1.5342 -0.0322 -0.1932 C.2 1 noname 0.0819 3 C2 0.1369 0.1179 0.2859 C.2 1 noname 0.0206 4 C3 2.0131 1.0915 -0.9907 C.2 1 noname 0.0645 5 C4 -0.6454 1.2908 -0.0324 C.2 1 noname 0.0207 6 C5 -0.4235 -0.9318 1.0670 C.2 1 noname -0.0083 7 C6 1.2836 2.1869 -1.2768 C.2 1 noname 0.0636 8 C7 3.3465 1.0254 -1.5032 C.3 1 noname -0.0052 9 C8 -0.0895 2.4043 -0.8355 C.2 1 noname 0.0809 10 C9 -1.9871 1.4142 0.4294 C.2 1 noname -0.0084 11 C10 -1.7715 -0.8019 1.5220 C.2 1 noname -0.0315 12 C11 1.8978 3.2075 -2.0681 C.3 1 noname -0.0355 13 C12 3.3318 0.4057 -2.7918 C.2 1 noname -0.0796 14 O2 -0.7383 3.4368 -1.1102 O.2 1 noname -0.2965 15 C13 -2.5455 0.3573 1.2090 C.2 1 noname -0.0314 16 C14 4.4683 0.2376 -3.4619 C.2 1 noname -0.0783 17 C15 4.4535 -0.3822 -4.7505 C.3 1 noname -0.0323 18 C16 5.7049 0.6766 -2.8937 C.3 1 noname -0.0439 19 C17 4.2743 0.6880 -5.8291 C.3 1 noname -0.0493 20 C18 4.2585 0.0249 -7.2079 C.3 1 noname -0.0504 21 C19 4.0793 1.0951 -8.2865 C.3 1 noname -0.0442 22 C20 5.2376 2.0920 -8.2133 C.3 1 noname -0.0507 23 C21 4.0636 0.4320 -9.6653 C.3 1 noname -0.0625 24 C22 5.0584 3.1623 -9.2919 C.3 1 noname -0.0528 25 C23 6.2167 4.1592 -9.2186 C.3 1 noname -0.0507 26 C24 6.0375 5.2294 -10.2972 C.3 1 noname -0.0442 27 C25 7.1958 6.2263 -10.2240 C.3 1 noname -0.0507 28 C26 6.0217 4.5663 -11.6760 C.3 1 noname -0.0625 29 C27 7.2116 6.8894 -8.8452 C.3 1 noname -0.0528 30 C28 8.3699 7.8863 -8.7720 C.3 1 noname -0.0509 31 C29 8.3857 8.5494 -7.3932 C.3 1 noname -0.0471 32 C30 9.5440 9.5463 -7.3200 C.3 1 noname -0.0628 33 C31 8.5649 7.4792 -6.3146 C.3 1 noname -0.0628 34 H1 0.1663 -1.8152 1.3113 H 1 noname 0.0630 35 H2 3.6776 2.0532 -1.6521 H 1 noname 0.0361 36 H3 3.9053 0.3632 -0.8419 H 1 noname 0.0361 37 H4 -2.5751 2.3004 0.1908 H 1 noname 0.0630 38 H5 -2.2162 -1.5996 2.1170 H 1 noname 0.0622 39 H6 2.3470 3.9540 -1.4131 H 1 noname 0.0281 40 H7 2.6698 2.7643 -2.6971 H 1 noname 0.0281 41 H8 1.1447 3.6821 -2.6971 H 1 noname 0.0281 42 H9 2.4242 0.0496 -3.2794 H 1 noname 0.0578 43 H10 -3.5716 0.4362 1.5683 H 1 noname 0.0622 44 H11 5.4429 -0.8221 -4.8755 H 1 noname 0.0312 45 H12 3.5689 -1.0190 -4.7594 H 1 noname 0.0312 46 H13 5.6344 0.6515 -1.8063 H 1 noname 0.0276 47 H14 6.5093 0.0177 -3.2209 H 1 noname 0.0276 48 H15 5.9138 1.6951 -3.2209 H 1 noname 0.0276 49 H16 3.2868 1.1243 -5.6785 H 1 noname 0.0270 50 H17 5.1609 1.3211 -5.7946 H 1 noname 0.0270 51 H18 5.2460 -0.4114 -7.3585 H 1 noname 0.0269 52 H19 3.3719 -0.6082 -7.2424 H 1 noname 0.0269 53 H20 3.1376 1.6198 -8.1249 H 1 noname 0.0300 54 H21 5.1568 2.5982 -7.2513 H 1 noname 0.0269 55 H22 6.1437 1.5407 -8.4646 H 1 noname 0.0269 56 H23 4.0649 -0.6516 -9.5473 H 1 noname 0.0233 57 H24 3.1673 0.7376 -10.2052 H 1 noname 0.0233 58 H25 4.9472 0.7376 -10.2255 H 1 noname 0.0233 59 H26 5.1392 2.6561 -10.2538 H 1 noname 0.0267 60 H27 4.1523 3.7136 -9.0406 H 1 noname 0.0267 61 H28 6.1359 4.6653 -8.2566 H 1 noname 0.0269 62 H29 7.1228 3.6078 -9.4699 H 1 noname 0.0269 63 H30 5.0958 5.7540 -10.1356 H 1 noname 0.0300 64 H31 8.1154 5.6467 -10.3049 H 1 noname 0.0269 65 H32 6.9812 7.0119 -10.9485 H 1 noname 0.0269 66 H33 6.0231 3.4827 -11.5580 H 1 noname 0.0233 67 H34 5.1255 4.8719 -12.2159 H 1 noname 0.0233 68 H35 6.9054 4.8719 -12.2362 H 1 noname 0.0233 69 H36 6.2920 7.4690 -8.7643 H 1 noname 0.0267 70 H37 7.4262 6.1039 -8.1207 H 1 noname 0.0267 71 H38 9.2895 7.3067 -8.8529 H 1 noname 0.0269 72 H39 8.1552 8.6719 -9.4965 H 1 noname 0.0269 73 H40 7.4440 9.0740 -7.2316 H 1 noname 0.0297 74 H41 9.7818 9.7510 -6.2761 H 1 noname 0.0233 75 H42 10.4182 9.1246 -7.8158 H 1 noname 0.0233 76 H43 9.2571 10.4737 -7.8158 H 1 noname 0.0233 77 H44 8.4878 7.9396 -5.3296 H 1 noname 0.0233 78 H45 7.7895 6.7208 -6.4229 H 1 noname 0.0233 79 H46 9.5450 7.0148 -6.4229 H 1 noname 0.0233 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 7 12 1 12 7 9 1 13 8 13 1 14 9 14 2 15 10 15 2 16 11 15 1 17 13 16 2 18 16 17 1 19 16 18 1 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 22 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 26 28 1 30 27 29 1 31 29 30 1 32 30 31 1 33 31 32 1 34 31 33 1 35 6 34 1 36 8 35 1 37 8 36 1 38 10 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 12 41 1 43 13 42 1 44 15 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 20 51 1 53 20 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 23 58 1 60 24 59 1 61 24 60 1 62 25 61 1 63 25 62 1 64 26 63 1 65 27 64 1 66 27 65 1 67 28 66 1 68 28 67 1 69 28 68 1 70 29 69 1 71 29 70 1 72 30 71 1 73 30 72 1 74 31 73 1 75 32 74 1 76 32 75 1 77 32 76 1 78 33 77 1 79 33 78 1 80 33 79 1 @SUBSTRUCTURE 1 noname 1