@MOLECULE 125227 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9982 3.2171 -3.5694 O.2 1 noname -0.2760 2 C1 -0.6689 2.6095 -2.5278 C.2 1 noname 0.1329 3 N1 -1.6113 2.1616 -1.6870 N.3 1 noname -0.1183 4 C2 0.7426 2.3877 -2.2274 C.3 1 noname 0.0099 5 C3 -1.2582 1.5102 -0.5705 C.2 1 noname 0.0111 6 N2 -0.0543 1.8077 0.0470 N.2 1 noname -0.2330 7 C4 -2.1151 0.5276 -0.0336 C.2 1 noname -0.0042 8 C5 0.4079 1.1720 1.1864 C.2 1 noname 0.0052 9 C6 -1.6580 -0.1258 1.1363 C.2 1 noname -0.0298 10 C7 -0.3903 0.1479 1.7559 C.2 1 noname 0.0002 11 N3 0.0611 -0.5611 2.8501 N.3 1 noname 0.0129 12 C8 -0.6439 -1.5812 3.4280 C.2 1 noname 0.0542 13 N4 -0.9532 -2.6463 2.6060 N.2 1 noname -0.2512 14 C9 -1.2734 -1.4436 4.7096 C.2 1 noname 0.0018 15 C10 -1.9219 -3.5622 2.9111 C.2 1 noname 0.0043 16 C11 -1.0223 -0.3090 5.5378 C.2 1 noname 0.0688 17 C12 -2.2593 -2.4325 5.0290 C.2 1 noname -0.0146 18 C13 -2.6231 -3.4599 4.1302 C.2 1 noname -0.0451 19 N5 0.1929 0.3288 5.4901 N.2 1 noname -0.2378 20 C14 -1.9831 0.2127 6.4498 C.2 1 noname 0.0575 21 C15 0.5706 1.3770 6.2902 C.2 1 noname 0.0542 22 N6 -3.2464 -0.1256 6.7299 N.2 1 noname -0.2166 23 C16 -1.5800 1.2538 7.2752 C.2 1 noname 0.1163 24 N7 -0.3431 1.8174 7.2018 N.2 1 noname -0.2167 25 C17 -3.6204 0.6788 7.7449 C.2 1 noname -0.0469 26 N8 -2.6191 1.5159 8.0863 N.3 1 noname 0.0001 27 H1 -2.5877 2.3150 -1.8949 H 1 noname 0.1386 28 H2 0.8849 2.3654 -1.1469 H 1 noname 0.0324 29 H3 1.0601 1.4369 -2.6554 H 1 noname 0.0324 30 H4 1.3364 3.1953 -2.6554 H 1 noname 0.0324 31 H5 -3.0730 0.2876 -0.4950 H 1 noname 0.0656 32 H6 1.3641 1.4666 1.6187 H 1 noname 0.0857 33 H7 -2.3131 -0.8750 1.5808 H 1 noname 0.0641 34 H8 0.9567 -0.3201 3.2500 H 1 noname 0.1358 35 H9 -2.1311 -4.3583 2.1965 H 1 noname 0.0839 36 H10 -2.7547 -2.4017 5.9994 H 1 noname 0.0631 37 H11 -3.4255 -4.1570 4.3715 H 1 noname 0.0639 38 H12 1.5538 1.8398 6.2053 H 1 noname 0.1062 39 H13 -4.5991 0.6556 8.2243 H 1 noname 0.1013 40 H14 -2.6431 2.2128 8.8169 H 1 noname 0.1552 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 16 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 2 27 23 26 1 28 23 24 1 29 25 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 4 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 15 35 1 39 17 36 1 40 18 37 1 41 21 38 1 42 25 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1