@MOLECULE 102250712 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8610 3.8505 2.9878 O.3 1 noname -0.3895 2 O2 3.0398 0.1527 1.4613 O.3 1 noname -0.3930 3 C1 -1.0593 -0.9715 1.4106 C.3 1 noname -0.0320 4 C2 -0.1332 -0.4330 0.2122 C.3 1 noname -0.0323 5 C3 -1.0537 0.2520 2.4191 C.3 1 noname -0.0298 6 C4 -1.5819 1.6176 1.8212 C.3 1 noname -0.0008 7 C5 0.7423 -1.5266 -0.5675 C.3 1 noname -0.0264 8 C6 1.5026 -2.4908 0.4495 C.3 1 noname -0.0330 9 C7 -0.6160 -2.3460 2.0480 C.3 1 noname -0.0405 10 C8 -0.8768 0.7107 -0.5571 C.3 1 noname -0.0490 11 C9 -1.1215 2.6183 2.9680 C.3 1 noname 0.0677 12 C10 -1.0305 1.9417 0.3782 C.3 1 noname -0.0445 13 C11 -1.5616 0.2911 3.8823 C.3 1 noname -0.0468 14 C12 0.8958 -2.6340 1.8964 C.3 1 noname -0.0469 15 C13 -1.3774 1.7942 4.2772 C.3 1 noname -0.0236 16 C14 1.7857 -0.8672 -1.5732 C.3 1 noname -0.0449 17 C15 3.0587 -2.2212 0.6778 C.3 1 noname -0.0236 18 C16 -3.1527 1.6193 1.6020 C.3 1 noname -0.0566 19 C17 -0.2178 -2.2882 -1.5653 C.3 1 noname -0.0591 20 C18 3.1060 -0.2838 -0.9919 C.3 1 noname -0.0264 21 C19 3.4868 -0.7500 0.4299 C.3 1 noname 0.0544 22 C20 -1.4263 -3.6057 1.6581 C.3 1 noname -0.0622 23 C21 0.3957 3.0503 2.9380 C.3 1 noname -0.0355 24 H1 -2.0792 -1.1118 1.0279 H 1 noname 0.0311 25 H2 0.6959 0.1177 0.6239 H 1 noname 0.0311 26 H3 0.0239 0.3189 2.6235 H 1 noname 0.0312 27 H4 1.4714 -3.4960 0.0018 H 1 noname 0.0309 28 H5 -0.7733 -2.2686 3.1265 H 1 noname 0.0303 29 H6 -1.8308 0.3634 -0.9553 H 1 noname 0.0270 30 H7 -0.2965 1.0868 -1.3847 H 1 noname 0.0270 31 H8 -1.6178 2.6882 -0.1485 H 1 noname 0.0273 32 H9 -0.0453 2.3963 0.4500 H 1 noname 0.0273 33 H10 -2.6102 -0.0041 3.9768 H 1 noname 0.0271 34 H11 -0.9663 -0.3443 4.5501 H 1 noname 0.0271 35 H12 1.3650 -1.9518 2.6034 H 1 noname 0.0272 36 H13 1.1208 -3.6490 2.2333 H 1 noname 0.0272 37 H14 -2.2667 2.1702 4.7791 H 1 noname 0.0296 38 H15 -0.5535 1.8952 4.9964 H 1 noname 0.0296 39 H16 1.3352 -0.1034 -2.1919 H 1 noname 0.0273 40 H17 2.0946 -1.6020 -2.3092 H 1 noname 0.0273 41 H18 3.4010 -2.4792 1.6797 H 1 noname 0.0296 42 H19 3.6406 -2.8868 0.0516 H 1 noname 0.0296 43 H20 -3.4970 2.5673 1.1878 H 1 noname 0.0237 44 H21 -3.7199 1.4635 2.5091 H 1 noname 0.0237 45 H22 -3.4432 0.8497 0.8864 H 1 noname 0.0237 46 H23 0.3328 -3.0661 -2.0974 H 1 noname 0.0236 47 H24 -0.6734 -1.5982 -2.2702 H 1 noname 0.0236 48 H25 -1.0290 -2.7397 -1.0597 H 1 noname 0.0236 49 H26 3.0608 0.8080 -1.0101 H 1 noname 0.0293 50 H27 3.9035 -0.5840 -1.6737 H 1 noname 0.0293 51 H28 4.5688 -0.7208 0.5202 H 1 noname 0.0600 52 H29 -1.0294 -4.4917 2.1568 H 1 noname 0.0233 53 H30 -2.4779 -3.4817 1.9306 H 1 noname 0.0233 54 H31 -1.3817 -3.8610 0.6149 H 1 noname 0.0233 55 H32 1.0771 2.1987 2.9167 H 1 noname 0.0260 56 H33 0.6297 3.6956 2.0954 H 1 noname 0.0260 57 H34 0.6422 3.6273 3.8262 H 1 noname 0.0260 58 H35 -1.6288 4.2989 2.1454 H 1 noname 0.2108 59 H36 2.0821 -0.0312 1.5452 H 1 noname 0.2104 @BOND 1 11 1 1 2 1 58 1 3 21 2 1 4 2 59 1 5 3 4 1 6 3 5 1 7 3 9 1 8 3 24 1 9 4 7 1 10 4 10 1 11 4 25 1 12 5 6 1 13 5 13 1 14 5 26 1 15 6 11 1 16 6 12 1 17 6 18 1 18 7 8 1 19 7 16 1 20 7 19 1 21 8 14 1 22 8 17 1 23 8 27 1 24 9 14 1 25 9 22 1 26 9 28 1 27 10 12 1 28 10 29 1 29 10 30 1 30 11 15 1 31 11 23 1 32 12 31 1 33 12 32 1 34 13 15 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 20 1 42 16 39 1 43 16 40 1 44 17 21 1 45 17 41 1 46 17 42 1 47 18 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 19 48 1 53 20 21 1 54 20 49 1 55 20 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 @SUBSTRUCTURE 1 noname 1