@MOLECULE 72710625 98 103 1 SMALL USER_CHARGES @ATOM 1 O1 5.8583 5.1132 -8.6324 O.3 1 noname -0.3414 2 O2 5.8256 0.8255 -7.5085 O.3 1 noname -0.3443 3 O3 8.5688 2.8745 -9.9977 O.3 1 noname -0.3866 4 O4 4.4910 6.9177 -7.8592 O.3 1 noname -0.3467 5 O5 6.1713 -0.8667 -5.9606 O.3 1 noname -0.3468 6 O6 5.7834 4.4365 -12.4403 O.3 1 noname -0.2763 7 O7 0.9018 6.8471 -7.5408 O.3 1 noname -0.3887 8 O8 3.7452 0.4899 -8.9991 O.3 1 noname -0.2763 9 O9 5.0488 -1.4679 -2.8170 O.3 1 noname -0.3887 10 O10 3.6266 3.8952 -13.9972 O.2 1 noname -0.2912 11 O11 1.7276 0.1928 -10.9269 O.2 1 noname -0.2889 12 O12 2.3123 -1.8991 -12.7453 O.3 1 noname -0.2775 13 N1 2.2318 7.6176 -9.8833 N.3 1 noname -0.3035 14 N2 6.7832 0.5295 -3.0549 N.3 1 noname -0.3035 15 C1 7.8481 3.6322 -9.0180 C.3 1 noname 0.0979 16 C2 6.6330 4.4013 -9.6601 C.3 1 noname 0.1175 17 C3 7.3915 2.6204 -7.9788 C.3 1 noname 0.0097 18 C4 5.8970 2.1589 -8.0636 C.3 1 noname 0.0916 19 C5 5.7334 3.3758 -10.2720 C.2 1 noname 0.0353 20 C6 5.2797 2.2999 -9.4243 C.2 1 noname 0.0344 21 C7 8.8724 4.5074 -8.2736 C.3 1 noname -0.0240 22 C8 4.8899 6.1311 -9.0124 C.3 1 noname 0.1604 23 C9 6.3166 0.5606 -6.1727 C.3 1 noname 0.1602 24 C10 2.3060 6.2313 -9.4093 C.3 1 noname 0.0424 25 C11 3.6596 5.6378 -9.8299 C.3 1 noname 0.0167 26 C12 5.4975 0.7549 -3.7135 C.3 1 noname 0.0424 27 C13 5.7276 1.4979 -5.0571 C.3 1 noname 0.0166 28 C14 5.2654 3.5184 -11.5969 C.2 1 noname 0.0492 29 C15 2.0873 6.1144 -7.8760 C.3 1 noname 0.0957 30 C16 4.2249 1.4470 -9.8216 C.2 1 noname 0.0492 31 C17 4.7685 -0.6146 -3.9168 C.3 1 noname 0.0957 32 C18 3.3857 6.4518 -7.0444 C.3 1 noname 0.0854 33 C19 5.0135 -1.3828 -5.2436 C.3 1 noname 0.0854 34 C20 4.2293 2.6506 -11.9892 C.2 1 noname 0.0583 35 C21 9.5667 5.4388 -9.2693 C.3 1 noname -0.0625 36 C22 3.6934 1.6399 -11.1194 C.2 1 noname 0.0576 37 C23 3.2271 7.5577 -5.9870 C.3 1 noname -0.0359 38 C24 5.2211 -2.8683 -4.9418 C.3 1 noname -0.0359 39 C25 3.7526 2.8156 -13.3800 C.2 1 noname 0.0916 40 C26 2.6580 0.6832 -11.6025 C.2 1 noname 0.0988 41 C27 2.9389 0.4217 -13.0368 C.2 1 noname 0.0456 42 C28 2.3530 7.6416 -11.3401 C.3 1 noname -0.0132 43 C29 0.9488 8.1986 -9.4914 C.3 1 noname -0.0132 44 C30 3.4525 1.4633 -13.9053 C.2 1 noname 0.0291 45 C31 7.4303 1.8147 -2.7965 C.3 1 noname -0.0132 46 C32 7.6384 -0.2815 -3.9201 C.3 1 noname -0.0132 47 C33 2.7680 -0.9068 -13.5390 C.2 1 noname 0.0476 48 C34 3.7687 1.2170 -15.2620 C.2 1 noname -0.0201 49 C35 3.0929 -1.1467 -14.8976 C.2 1 noname -0.0035 50 C36 3.5779 -0.1072 -15.7494 C.2 1 noname -0.0229 51 H1 7.0286 5.1158 -10.3909 H 1 noname 0.0687 52 H2 7.5962 3.0073 -6.9806 H 1 noname 0.0327 53 H3 8.0304 1.7491 -8.1228 H 1 noname 0.0327 54 H4 5.2912 2.8280 -7.4497 H 1 noname 0.0658 55 H5 8.3605 5.1015 -7.5165 H 1 noname 0.0294 56 H6 9.6149 3.8696 -7.7941 H 1 noname 0.0294 57 H7 5.4239 6.8318 -9.6535 H 1 noname 0.0922 58 H8 7.3930 0.7200 -6.1501 H 1 noname 0.0922 59 H9 1.5338 5.6561 -9.9253 H 1 noname 0.0496 60 H10 3.8269 5.8299 -10.8897 H 1 noname 0.0335 61 H11 3.5856 4.5682 -9.6337 H 1 noname 0.0335 62 H12 4.9594 1.3707 -2.9930 H 1 noname 0.0496 63 H13 4.7860 1.9255 -5.4016 H 1 noname 0.0335 64 H14 6.3817 2.3562 -4.9041 H 1 noname 0.0335 65 H15 1.8206 5.0728 -7.6709 H 1 noname 0.0644 66 H16 3.6906 -0.4569 -3.8789 H 1 noname 0.0644 67 H17 3.7067 5.5587 -6.5020 H 1 noname 0.0629 68 H18 7.9689 2.2175 -10.4087 H 1 noname 0.2109 69 H19 4.1435 -1.2096 -5.8770 H 1 noname 0.0629 70 H20 10.2919 6.0586 -8.7421 H 1 noname 0.0231 71 H21 8.8241 6.0766 -9.7488 H 1 noname 0.0231 72 H22 10.0786 4.8447 -10.0263 H 1 noname 0.0231 73 H23 2.4095 7.3016 -5.3132 H 1 noname 0.0258 74 H24 3.0078 8.5041 -6.4812 H 1 noname 0.0258 75 H25 4.1517 7.6509 -5.4173 H 1 noname 0.0258 76 H26 4.3545 -3.2546 -4.4051 H 1 noname 0.0258 77 H27 5.3430 -3.4154 -5.8767 H 1 noname 0.0258 78 H28 6.1135 -2.9933 -4.3287 H 1 noname 0.0258 79 H29 6.7241 4.5932 -12.2149 H 1 noname 0.2182 80 H30 0.7430 6.7877 -6.5756 H 1 noname 0.2106 81 H31 3.4101 -0.2610 -9.5322 H 1 noname 0.2182 82 H32 0.8936 9.2287 -9.8436 H 1 noname 0.0394 83 H33 0.1377 7.6197 -9.9330 H 1 noname 0.0394 84 H34 0.8584 8.1807 -8.4053 H 1 noname 0.0394 85 H35 2.2979 8.6717 -11.6923 H 1 noname 0.0394 86 H36 1.5419 7.0627 -11.7817 H 1 noname 0.0394 87 H37 3.3096 7.2084 -11.6323 H 1 noname 0.0394 88 H38 4.7322 -1.0490 -1.9896 H 1 noname 0.2106 89 H39 8.5969 -0.4495 -3.4291 H 1 noname 0.0394 90 H40 7.1559 -1.2397 -4.1127 H 1 noname 0.0394 91 H41 7.7999 0.2402 -4.8634 H 1 noname 0.0394 92 H42 8.3888 1.6467 -2.3055 H 1 noname 0.0394 93 H43 6.7927 2.4194 -2.1515 H 1 noname 0.0394 94 H44 7.5918 2.3364 -3.7398 H 1 noname 0.0394 95 H45 4.1197 1.9590 -15.8674 H 1 noname 0.0630 96 H46 2.9775 -2.0864 -15.2772 H 1 noname 0.0650 97 H47 3.7913 -0.3175 -16.7244 H 1 noname 0.0623 98 H48 2.2612 -2.7316 -13.2598 H 1 noname 0.2182 @BOND 1 16 1 1 2 22 1 1 3 18 2 1 4 23 2 1 5 15 3 1 6 3 68 1 7 4 22 1 8 4 32 1 9 5 23 1 10 5 33 1 11 6 28 1 12 6 79 1 13 29 7 1 14 7 80 1 15 8 30 1 16 8 81 1 17 31 9 1 18 9 88 1 19 10 39 2 20 11 40 2 21 12 47 1 22 12 98 1 23 24 13 1 24 13 42 1 25 13 43 1 26 26 14 1 27 14 45 1 28 14 46 1 29 15 16 1 30 15 17 1 31 15 21 1 32 16 19 1 33 16 51 1 34 17 18 1 35 17 52 1 36 17 53 1 37 18 20 1 38 18 54 1 39 19 20 2 40 19 28 1 41 20 30 1 42 21 35 1 43 21 55 1 44 21 56 1 45 22 25 1 46 22 57 1 47 23 27 1 48 23 58 1 49 24 25 1 50 24 29 1 51 24 59 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 31 1 56 26 62 1 57 27 63 1 58 27 64 1 59 28 34 2 60 29 32 1 61 29 65 1 62 30 36 2 63 31 33 1 64 31 66 1 65 32 37 1 66 32 67 1 67 33 38 1 68 33 69 1 69 34 36 1 70 34 39 1 71 35 70 1 72 35 71 1 73 35 72 1 74 36 40 1 75 37 73 1 76 37 74 1 77 37 75 1 78 38 76 1 79 38 77 1 80 38 78 1 81 39 44 1 82 40 41 1 83 41 44 2 84 41 47 1 85 42 85 1 86 42 86 1 87 42 87 1 88 43 82 1 89 43 83 1 90 43 84 1 91 44 48 1 92 45 92 1 93 45 93 1 94 45 94 1 95 46 89 1 96 46 90 1 97 46 91 1 98 47 49 2 99 48 50 2 100 48 95 1 101 49 50 1 102 49 96 1 103 50 97 1 @SUBSTRUCTURE 1 noname 1