@MOLECULE 72941931 50 51 1 SMALL USER_CHARGES @ATOM 1 N1 3.4785 -1.2931 0.5298 N.3 1 noname -0.2983 2 C1 1.1265 -0.1840 0.3002 C.2 1 noname -0.0440 3 C2 2.2462 -1.0111 -0.2763 C.3 1 noname 0.0240 4 C3 0.9666 0.3591 1.6287 C.2 1 noname -0.0361 5 C4 -0.1137 1.2608 1.9016 C.2 1 noname -0.0441 6 C5 -1.1026 1.4891 0.8877 C.2 1 noname -0.0446 7 C6 0.1190 0.0834 -0.6609 C.2 1 noname -0.0501 8 C7 4.3213 -2.3127 -0.1900 C.3 1 noname 0.0173 9 C8 -0.9799 0.8831 -0.3758 C.2 1 noname -0.0597 10 C9 1.8650 0.0871 2.7093 C.2 1 noname -0.0453 11 C10 9.4072 -4.4397 2.2396 C.3 1 noname 0.0234 12 C11 -0.1912 1.8654 3.1796 C.2 1 noname -0.0478 13 C12 4.3280 -0.0925 0.8211 C.3 1 noname -0.0126 14 C13 -2.3218 2.3017 1.0889 C.3 1 noname 0.0016 15 C14 1.8486 0.7972 3.9174 C.2 1 noname -0.0565 16 C15 0.7812 1.6728 4.1738 C.2 1 noname -0.0568 17 C16 5.4458 -2.7851 0.5956 C.2 1 noname -0.0488 18 C17 9.0299 -4.3271 3.7169 C.3 1 noname -0.0491 19 C18 10.5737 -3.5011 1.9289 C.3 1 noname -0.0491 20 C19 9.8063 -5.8809 1.9165 C.3 1 noname -0.0491 21 C20 8.3526 -4.1040 1.4600 C.1 1 noname -0.0828 22 C21 6.4168 -3.5238 0.0574 C.2 1 noname -0.0478 23 C22 7.4291 -3.8337 0.7457 C.1 1 noname -0.0644 24 H1 1.7714 -1.9575 -0.6302 H 1 noname 0.0481 25 H2 2.6122 -0.4987 -1.1867 H 1 noname 0.0481 26 H3 0.1721 -0.3204 -1.6112 H 1 noname 0.0626 27 H4 3.7633 -3.2053 -0.5037 H 1 noname 0.0475 28 H5 4.6740 -1.8439 -1.1113 H 1 noname 0.0475 29 H6 -1.6804 1.0073 -1.1288 H 1 noname 0.0625 30 H7 2.5650 -0.6353 2.6456 H 1 noname 0.0629 31 H8 -0.9979 2.4390 3.4462 H 1 noname 0.0629 32 H9 4.9715 -0.2923 1.6662 H 1 noname 0.0394 33 H10 3.7397 0.7616 1.1157 H 1 noname 0.0394 34 H11 4.9306 0.1562 -0.0524 H 1 noname 0.0394 35 H12 -2.9201 1.8669 1.8896 H 1 noname 0.0280 36 H13 -2.9041 2.3175 0.1677 H 1 noname 0.0280 37 H14 -2.0397 3.3196 1.3579 H 1 noname 0.0280 38 H15 2.6012 0.7058 4.6178 H 1 noname 0.0622 39 H16 0.6937 2.1008 5.0964 H 1 noname 0.0622 40 H17 5.5186 -2.5250 1.5594 H 1 noname 0.0596 41 H18 10.0743 -5.9561 0.8626 H 1 noname 0.0245 42 H19 8.9685 -6.5457 2.1266 H 1 noname 0.0245 43 H20 10.6604 -6.1676 2.5300 H 1 noname 0.0245 44 H21 10.8377 -3.5862 0.8748 H 1 noname 0.0245 45 H22 10.2822 -2.4741 2.1487 H 1 noname 0.0245 46 H23 11.4328 -3.7740 2.5417 H 1 noname 0.0245 47 H24 8.1983 -4.9982 3.9317 H 1 noname 0.0245 48 H25 8.7359 -3.3014 3.9396 H 1 noname 0.0245 49 H26 9.8865 -4.6013 4.3326 H 1 noname 0.0245 50 H27 6.3746 -3.8221 -0.8923 H 1 noname 0.0716 @BOND 1 1 3 1 2 1 8 1 3 1 13 1 4 2 3 1 5 2 4 1 6 2 7 2 7 3 24 1 8 3 25 1 9 4 5 1 10 4 10 2 11 5 6 1 12 5 12 2 13 6 9 2 14 6 14 1 15 7 9 1 16 7 26 1 17 8 17 1 18 8 27 1 19 8 28 1 20 9 29 1 21 10 15 1 22 10 30 1 23 11 18 1 24 11 19 1 25 11 20 1 26 11 21 1 27 12 16 1 28 12 31 1 29 13 32 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 14 37 1 35 15 16 2 36 15 38 1 37 16 39 1 38 17 22 2 39 17 40 1 40 18 47 1 41 18 48 1 42 18 49 1 43 19 44 1 44 19 45 1 45 19 46 1 46 20 41 1 47 20 42 1 48 20 43 1 49 21 23 3 50 22 23 1 51 22 50 1 @SUBSTRUCTURE 1 noname 1