@MOLECULE 72941730 82 84 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1234 4.1423 4.5171 S 1 noname -0.0171 2 O1 -0.0420 3.9492 6.1128 O.2 1 noname -0.1854 3 O2 1.2919 4.8040 4.1603 O.2 1 noname -0.1854 4 O3 -1.3004 0.7197 2.7595 O.2 1 noname -0.2739 5 O4 -0.9766 0.1399 5.5174 O.2 1 noname -0.2918 6 O5 -3.3066 3.3025 -0.4844 O.2 1 noname -0.2945 7 O6 -4.5609 -0.0859 8.1979 O.3 1 noname -0.3088 8 N1 -0.2940 2.4839 3.8834 N.3 1 noname 0.1485 9 N2 -1.5191 3.4079 0.8334 N.3 1 noname -0.0615 10 N3 0.5962 0.9265 6.8673 N.3 1 noname -0.0846 11 N4 -4.8718 -1.2282 8.7402 N.2 1 noname -0.1541 12 C1 0.6853 1.4875 4.4430 C.3 1 noname 0.1109 13 C2 2.2298 1.8137 4.6272 C.3 1 noname -0.0211 14 C3 -2.2253 2.6888 1.9601 C.3 1 noname 0.0961 15 C4 -1.2873 1.9647 2.9541 C.2 1 noname 0.1215 16 C5 -1.2877 5.5816 4.3410 C.3 1 noname 0.0721 17 C6 -3.4104 3.4859 2.6700 C.3 1 noname -0.0032 18 C7 2.9187 2.3012 3.3008 C.3 1 noname -0.0607 19 C8 3.0909 0.5667 5.1065 C.3 1 noname -0.0607 20 C9 0.0604 0.8410 5.6396 C.2 1 noname 0.0422 21 C10 -1.4184 6.3061 2.9492 C.3 1 noname -0.0358 22 C11 -4.0208 2.7653 3.9369 C.2 1 noname -0.0358 23 C12 -2.6253 7.2933 2.9398 C.3 1 noname -0.0549 24 C13 -0.1416 3.7092 1.1645 C.3 1 noname -0.0045 25 C14 -2.1343 3.7382 -0.4060 C.2 1 noname 0.0165 26 C15 -3.3810 2.6976 5.2363 C.2 1 noname -0.0450 27 C16 -5.2948 2.0872 3.8930 C.2 1 noname -0.0450 28 C17 -2.8520 8.0319 1.6084 C.3 1 noname -0.0653 29 C18 -1.7089 4.5006 -1.5935 C.2 1 noname -0.0156 30 C19 -3.8102 1.8632 6.2705 C.2 1 noname -0.0225 31 C20 -5.7431 1.2386 4.9259 C.2 1 noname -0.0225 32 C21 -4.9412 1.0569 6.0755 C.2 1 noname -0.0241 33 C22 -0.4671 5.1668 -1.8041 C.2 1 noname -0.0323 34 C23 -2.5831 4.6566 -2.7147 C.2 1 noname -0.0323 35 C24 -0.1324 5.9653 -2.9192 C.2 1 noname -0.0461 36 C25 -2.2581 5.3737 -3.8893 C.2 1 noname -0.0461 37 C26 -1.0318 6.0538 -3.9933 C.2 1 noname -0.0548 38 C27 -5.1555 0.0172 6.9813 C.2 1 noname 0.1032 39 C28 1.1528 6.7010 -2.9826 C.3 1 noname -0.0009 40 C29 -3.1827 5.4112 -5.0458 C.3 1 noname -0.0009 41 C30 -5.8880 -1.1421 6.7719 C.2 1 noname 0.0477 42 C31 -5.6672 -1.9068 7.9012 C.2 1 noname 0.0645 43 H1 0.8124 0.6726 3.7289 H 1 noname 0.0586 44 H2 2.3307 2.6115 5.3709 H 1 noname 0.0319 45 H3 -2.7962 1.8821 1.4868 H 1 noname 0.0572 46 H4 -2.2528 5.3042 4.7596 H 1 noname 0.0477 47 H5 -0.8911 6.3317 5.0374 H 1 noname 0.0477 48 H6 -4.1973 3.6729 1.9179 H 1 noname 0.0337 49 H7 -3.1788 4.4677 3.0023 H 1 noname 0.0337 50 H8 3.9639 2.5568 3.4970 H 1 noname 0.0234 51 H9 2.4582 3.1736 2.8477 H 1 noname 0.0234 52 H10 2.8980 1.5130 2.5463 H 1 noname 0.0234 53 H11 4.1423 0.8498 5.2269 H 1 noname 0.0234 54 H12 2.7914 0.1137 6.0556 H 1 noname 0.0234 55 H13 3.0365 -0.2266 4.3534 H 1 noname 0.0234 56 H14 -1.6203 5.6292 2.1357 H 1 noname 0.0280 57 H15 -0.4661 6.7801 2.6957 H 1 noname 0.0280 58 H16 -3.5553 6.7582 3.1572 H 1 noname 0.0264 59 H17 -2.4754 8.0299 3.7222 H 1 noname 0.0264 60 H18 0.6270 4.0573 0.5008 H 1 noname 0.0399 61 H19 -0.1075 4.2811 2.0917 H 1 noname 0.0399 62 H20 0.2239 2.7504 1.5323 H 1 noname 0.0399 63 H21 1.4008 1.4704 6.9969 H 1 noname 0.1271 64 H22 0.2330 0.4261 7.6057 H 1 noname 0.1271 65 H23 -2.5528 3.2318 5.4495 H 1 noname 0.0625 66 H24 -5.8684 2.1920 3.0647 H 1 noname 0.0625 67 H25 -3.7128 8.6941 1.7023 H 1 noname 0.0230 68 H26 -3.0369 7.3057 0.8169 H 1 noname 0.0230 69 H27 -1.9670 8.6190 1.3634 H 1 noname 0.0230 70 H28 -3.2520 1.8164 7.1327 H 1 noname 0.0629 71 H29 -6.6203 0.7463 4.7953 H 1 noname 0.0629 72 H30 0.3014 5.1046 -1.1489 H 1 noname 0.0633 73 H31 -3.4983 4.2141 -2.6711 H 1 noname 0.0633 74 H32 -0.7896 6.5901 -4.8359 H 1 noname 0.0628 75 H33 1.2131 7.3995 -2.1479 H 1 noname 0.0279 76 H34 1.2105 7.2513 -3.9217 H 1 noname 0.0279 77 H35 1.9798 5.9934 -2.9247 H 1 noname 0.0279 78 H36 -4.1319 5.8499 -4.7380 H 1 noname 0.0279 79 H37 -3.3518 4.3975 -5.4089 H 1 noname 0.0279 80 H38 -2.7450 6.0139 -5.8415 H 1 noname 0.0279 81 H39 -6.4408 -1.3904 5.9504 H 1 noname 0.0668 82 H40 -6.0398 -2.8391 8.0630 H 1 noname 0.0864 @BOND 1 1 2 2 2 1 3 2 3 1 8 1 4 1 16 1 5 4 15 2 6 5 20 2 7 6 25 2 8 7 11 1 9 7 38 1 10 12 8 1 11 8 15 1 12 14 9 1 13 9 24 1 14 9 25 1 15 10 20 1 16 10 63 1 17 10 64 1 18 11 42 2 19 12 13 1 20 12 20 1 21 12 43 1 22 13 18 1 23 13 19 1 24 13 44 1 25 14 15 1 26 14 17 1 27 14 45 1 28 16 21 1 29 16 46 1 30 16 47 1 31 17 22 1 32 17 48 1 33 17 49 1 34 18 50 1 35 18 51 1 36 18 52 1 37 19 53 1 38 19 54 1 39 19 55 1 40 21 23 1 41 21 56 1 42 21 57 1 43 22 26 2 44 22 27 1 45 23 28 1 46 23 58 1 47 23 59 1 48 24 60 1 49 24 61 1 50 24 62 1 51 25 29 1 52 26 30 1 53 26 65 1 54 27 31 2 55 27 66 1 56 28 67 1 57 28 68 1 58 28 69 1 59 29 33 2 60 29 34 1 61 30 32 2 62 30 70 1 63 31 32 1 64 31 71 1 65 32 38 1 66 33 35 1 67 33 72 1 68 34 36 2 69 34 73 1 70 35 37 2 71 35 39 1 72 36 37 1 73 36 40 1 74 37 74 1 75 38 41 2 76 39 75 1 77 39 76 1 78 39 77 1 79 40 78 1 80 40 79 1 81 40 80 1 82 41 42 1 83 41 81 1 84 42 82 1 @SUBSTRUCTURE 1 noname 1