@MOLECULE 121225234 132 137 1 SMALL USER_CHARGES @ATOM 1 O1 1.9314 0.1043 0.4541 O.3 1 noname -0.2015 2 O2 -0.7305 -2.1256 -0.3930 O.3 1 noname -0.3922 3 O3 -1.1001 -1.2968 -3.2995 O.3 1 noname -0.3920 4 O4 4.3099 0.0153 3.2738 O.3 1 noname -0.3767 5 O5 6.4377 -0.1243 0.1424 O.3 1 noname -0.2042 6 O6 2.3205 3.2627 1.3563 O.3 1 noname -0.2617 7 O7 2.9093 0.4204 -1.6914 O.2 1 noname -0.2505 8 O8 3.7485 3.3152 -0.7896 O.3 1 noname -0.2345 9 O9 5.4270 0.6822 -1.9205 O.2 1 noname -0.2508 10 O10 0.2656 2.5147 -1.0489 O.2 1 noname -0.2732 11 O11 -3.3354 2.0799 -4.9028 O.3 1 noname -0.3786 12 O12 5.1793 3.0256 -5.4823 O.3 1 noname -0.2736 13 O13 -0.4953 2.4731 -3.4613 O.2 1 noname -0.2868 14 O14 3.4833 2.4752 -7.2042 O.2 1 noname -0.2857 15 O15 2.4149 -0.8278 -7.5768 O.2 1 noname -0.2933 16 N1 10.0779 -2.6898 -0.1240 N.3 1 noname -0.3059 17 N2 -1.0165 1.6516 -6.0374 N.3 1 noname -0.1114 18 N3 1.1231 1.1645 -7.7126 N.3 1 noname 0.0404 19 C1 1.5188 -2.3848 0.2558 C.3 1 noname 0.0097 20 C2 0.5675 -2.0207 -0.9765 C.3 1 noname 0.0642 21 C3 1.6220 -1.0997 1.1778 C.3 1 noname 0.0776 22 C4 0.6035 -2.7750 -2.3525 C.3 1 noname 0.0089 23 C5 2.2433 -1.1587 2.6565 C.3 1 noname 0.0132 24 C6 -0.7690 -2.6754 -3.1232 C.3 1 noname 0.0651 25 C7 2.8828 -3.0385 -0.1229 C.3 1 noname -0.0575 26 C8 2.8948 0.1425 3.3100 C.3 1 noname 0.0825 27 C9 -0.8878 -3.5207 -4.4577 C.3 1 noname 0.0006 28 C10 1.7747 -2.3053 -3.2693 C.3 1 noname -0.0575 29 C11 1.2669 -1.8299 3.6725 C.3 1 noname -0.0572 30 C12 8.8551 -0.3963 -0.0803 C.3 1 noname -0.0044 31 C13 -2.1132 -4.4603 -4.4869 C.3 1 noname -0.0565 32 C14 2.4324 1.3950 2.7206 C.2 1 noname -0.0145 33 C15 9.8503 0.0399 -1.1704 C.3 1 noname -0.0458 34 C16 -1.0542 -2.7471 -5.6724 C.2 1 noname -0.0733 35 C17 8.8461 -1.9282 0.1931 C.3 1 noname 0.0030 36 C18 10.5536 -1.0016 -2.0741 C.3 1 noname -0.0400 37 C19 10.6083 -2.4239 -1.4822 C.3 1 noname -0.0021 38 C20 3.0249 0.2082 -0.4650 C.2 1 noname 0.1461 39 C21 7.5435 0.1236 -0.6710 C.3 1 noname 0.0604 40 C22 4.3349 0.0252 0.2577 C.3 1 noname 0.1198 41 C23 3.0512 2.2622 1.8893 C.2 1 noname -0.0283 42 C24 -0.1729 -2.6209 -6.6615 C.2 1 noname -0.0615 43 C25 4.7005 -1.1369 4.0060 C.3 1 noname 0.0364 44 C26 9.8183 -4.1207 0.0264 C.3 1 noname -0.0133 45 C27 2.4391 3.4864 -0.1398 C.3 1 noname 0.2397 46 C28 5.4236 0.2729 -0.7395 C.2 1 noname 0.1450 47 C29 2.2369 2.8402 -2.4862 C.2 1 noname 0.0479 48 C30 1.4487 2.8798 -1.2206 C.2 1 noname 0.1382 49 C31 3.5661 3.1221 -2.1559 C.2 1 noname 0.0707 50 C32 1.8679 2.5944 -3.8552 C.2 1 noname 0.0703 51 C33 -0.5072 -1.9177 -7.7559 C.2 1 noname -0.0277 52 C34 2.8982 2.6300 -4.8651 C.2 1 noname 0.0461 53 C35 2.0381 4.9660 -0.1718 C.3 1 noname -0.0015 54 C36 4.5722 3.1953 -3.1658 C.2 1 noname 0.0412 55 C37 0.2568 1.9148 -5.6664 C.2 1 noname -0.0020 56 C38 0.4584 2.3390 -4.2581 C.2 1 noname 0.0957 57 C39 4.2326 2.9513 -4.5228 C.2 1 noname 0.0686 58 C40 1.2797 1.7998 -6.5466 C.2 1 noname 0.0266 59 C41 2.6350 2.3157 -6.3001 C.2 1 noname 0.0963 60 C42 0.1432 -0.8864 -8.3073 C.2 1 noname 0.0317 61 C43 -1.7480 2.6936 -6.7484 C.3 1 noname 0.0269 62 C44 -1.6752 0.4198 -5.6289 C.3 1 noname 0.0269 63 C45 5.9487 3.5206 -2.8040 C.3 1 noname 0.0263 64 C46 1.3414 -0.2427 -7.8374 C.2 1 noname 0.0435 65 C47 -3.1455 0.6617 -5.1685 C.3 1 noname 0.0599 66 C48 -3.1243 2.9557 -6.0514 C.3 1 noname 0.0599 67 C49 -0.4216 -0.3595 -9.5107 C.3 1 noname -0.0349 68 H1 1.0295 -3.2036 0.7867 H 1 noname 0.0353 69 H2 0.6267 -0.9614 -1.2260 H 1 noname 0.0607 70 H3 0.5596 -0.8931 1.3537 H 1 noname 0.0617 71 H4 0.7541 -3.8299 -2.1368 H 1 noname 0.0353 72 H5 3.0249 -1.9171 2.5646 H 1 noname 0.0356 73 H6 -1.5260 -3.0339 -2.4153 H 1 noname 0.0609 74 H7 3.4508 -3.2455 0.7841 H 1 noname 0.0235 75 H8 3.4484 -2.3570 -0.7583 H 1 noname 0.0235 76 H9 2.7027 -3.9702 -0.6593 H 1 noname 0.0235 77 H10 2.6963 0.2402 4.3896 H 1 noname 0.0652 78 H11 -0.0111 -4.1688 -4.5615 H 1 noname 0.0369 79 H12 1.7484 -2.8619 -4.2061 H 1 noname 0.0235 80 H13 1.6694 -1.2403 -3.4763 H 1 noname 0.0235 81 H14 2.7247 -2.4854 -2.7662 H 1 noname 0.0235 82 H15 1.7271 -1.8490 4.6603 H 1 noname 0.0235 83 H16 0.3387 -1.2600 3.7150 H 1 noname 0.0235 84 H17 1.0529 -2.8493 3.3515 H 1 noname 0.0235 85 H18 -0.8664 -3.0373 -0.0602 H 1 noname 0.2104 86 H19 8.9588 0.1816 0.8551 H 1 noname 0.0339 87 H20 -2.1297 -5.0068 -5.4299 H 1 noname 0.0237 88 H21 -3.0253 -3.8709 -4.3926 H 1 noname 0.0237 89 H22 -2.0496 -5.1662 -3.6589 H 1 noname 0.0237 90 H23 1.5102 1.6525 2.9721 H 1 noname 0.0624 91 H24 9.3941 0.8107 -1.7915 H 1 noname 0.0271 92 H25 10.6718 0.4756 -0.6016 H 1 noname 0.0271 93 H26 -1.1796 -0.8653 -2.4232 H 1 noname 0.2104 94 H27 -1.9114 -2.2630 -5.7768 H 1 noname 0.0579 95 H28 8.5629 -2.1107 1.2297 H 1 noname 0.0434 96 H29 8.0800 -2.3523 -0.4560 H 1 noname 0.0434 97 H30 10.0608 -1.0312 -3.0459 H 1 noname 0.0280 98 H31 11.5647 -0.6629 -2.3001 H 1 noname 0.0280 99 H32 10.1687 -3.1284 -2.1882 H 1 noname 0.0430 100 H33 11.6433 -2.7653 -1.4967 H 1 noname 0.0430 101 H34 7.6270 1.1949 -0.8542 H 1 noname 0.0576 102 H35 7.3526 -0.3608 -1.6286 H 1 noname 0.0576 103 H36 4.4092 0.7535 1.0653 H 1 noname 0.0480 104 H37 4.4225 -0.9261 0.7827 H 1 noname 0.0480 105 H38 4.0134 2.1660 1.6776 H 1 noname 0.0894 106 H39 0.7206 -3.0413 -6.5913 H 1 noname 0.0619 107 H40 10.7240 -4.6807 -0.2068 H 1 noname 0.0394 108 H41 9.5162 -4.3294 1.0527 H 1 noname 0.0394 109 H42 9.0213 -4.4190 -0.6548 H 1 noname 0.0394 110 H43 5.7858 -1.2345 3.9782 H 1 noname 0.0529 111 H44 4.3708 -1.0391 5.0403 H 1 noname 0.0529 112 H45 4.2447 -2.0217 3.5615 H 1 noname 0.0529 113 H46 -1.3400 -2.1977 -8.2122 H 1 noname 0.0627 114 H47 2.0629 5.3270 -1.2000 H 1 noname 0.0290 115 H48 1.0305 5.0781 0.2284 H 1 noname 0.0290 116 H49 2.7359 5.5448 0.4333 H 1 noname 0.0290 117 H50 -1.1612 3.6122 -6.7510 H 1 noname 0.0458 118 H51 -1.1119 -0.0417 -4.8179 H 1 noname 0.0458 119 H52 -1.9208 2.3378 -7.7641 H 1 noname 0.0458 120 H53 -1.6820 -0.2943 -6.4524 H 1 noname 0.0458 121 H54 0.8542 1.6718 -8.4945 H 1 noname 0.1376 122 H55 5.9779 4.5028 -2.3321 H 1 noname 0.0281 123 H56 6.5677 3.5300 -3.7012 H 1 noname 0.0281 124 H57 6.3283 2.7720 -2.1086 H 1 noname 0.0281 125 H58 -3.1764 3.9958 -5.7297 H 1 noname 0.0579 126 H59 -3.8963 2.7847 -6.8017 H 1 noname 0.0579 127 H60 -3.8296 0.3448 -5.9558 H 1 noname 0.0579 128 H61 -3.3386 0.0626 -4.2786 H 1 noname 0.0579 129 H62 -1.4341 -0.0076 -9.3132 H 1 noname 0.0281 130 H63 -0.4501 -1.1402 -10.2709 H 1 noname 0.0281 131 H64 0.1890 0.4709 -9.8654 H 1 noname 0.0281 132 H65 5.5626 3.9275 -5.4939 H 1 noname 0.2182 @BOND 1 21 1 1 2 1 38 1 3 20 2 1 4 2 85 1 5 24 3 1 6 3 93 1 7 26 4 1 8 4 43 1 9 5 39 1 10 5 46 1 11 6 41 1 12 6 45 1 13 7 38 2 14 8 45 1 15 8 49 1 16 9 46 2 17 10 48 2 18 11 65 1 19 11 66 1 20 12 57 1 21 12 132 1 22 13 56 2 23 14 59 2 24 15 64 2 25 16 35 1 26 16 37 1 27 16 44 1 28 17 55 1 29 17 61 1 30 17 62 1 31 18 58 1 32 18 64 1 33 18 121 1 34 19 20 1 35 19 21 1 36 19 25 1 37 19 68 1 38 20 22 1 39 20 69 1 40 21 23 1 41 21 70 1 42 22 24 1 43 22 28 1 44 22 71 1 45 23 26 1 46 23 29 1 47 23 72 1 48 24 27 1 49 24 73 1 50 25 74 1 51 25 75 1 52 25 76 1 53 26 32 1 54 26 77 1 55 27 31 1 56 27 34 1 57 27 78 1 58 28 79 1 59 28 80 1 60 28 81 1 61 29 82 1 62 29 83 1 63 29 84 1 64 30 33 1 65 30 35 1 66 30 39 1 67 30 86 1 68 31 87 1 69 31 88 1 70 31 89 1 71 32 41 2 72 32 90 1 73 33 36 1 74 33 91 1 75 33 92 1 76 34 42 2 77 34 94 1 78 35 95 1 79 35 96 1 80 36 37 1 81 36 97 1 82 36 98 1 83 37 99 1 84 37 100 1 85 38 40 1 86 39 101 1 87 39 102 1 88 40 46 1 89 40 103 1 90 40 104 1 91 41 105 1 92 42 51 1 93 42 106 1 94 43 110 1 95 43 111 1 96 43 112 1 97 44 107 1 98 44 108 1 99 44 109 1 100 45 48 1 101 45 53 1 102 47 48 1 103 47 49 2 104 47 50 1 105 49 54 1 106 50 52 2 107 50 56 1 108 51 60 2 109 51 113 1 110 52 57 1 111 52 59 1 112 53 114 1 113 53 115 1 114 53 116 1 115 54 57 2 116 54 63 1 117 55 56 1 118 55 58 2 119 58 59 1 120 60 64 1 121 60 67 1 122 61 66 1 123 61 117 1 124 61 119 1 125 62 65 1 126 62 118 1 127 62 120 1 128 63 122 1 129 63 123 1 130 63 124 1 131 65 127 1 132 65 128 1 133 66 125 1 134 66 126 1 135 67 129 1 136 67 130 1 137 67 131 1 @SUBSTRUCTURE 1 noname 1