@MOLECULE DB07186 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 5.7168 4.7844 -0.6871 S.3 1 noname -0.2227 2 C1 4.9688 3.2944 -0.1315 C.2 1 noname 0.0184 3 C2 7.4135 4.3697 -0.4564 C.2 1 noname 0.0103 4 C3 6.0618 2.4965 0.2436 C.2 1 noname -0.0218 5 C4 3.5190 3.0406 -0.1518 C.3 1 noname 0.0598 6 C5 7.3397 3.0706 0.0673 C.2 1 noname -0.0267 7 C6 2.9708 1.7997 0.6017 C.2 1 noname 0.1320 8 O1 3.6182 1.2888 1.5411 O.2 1 noname -0.2675 9 N1 1.7106 1.2502 0.2022 N.3 1 noname -0.1851 10 C7 1.4757 -0.0828 0.3543 C.2 1 noname -0.0043 11 C8 0.6390 1.9281 -0.2937 C.2 1 noname 0.0079 12 C9 0.1721 -0.2655 -0.0711 C.2 1 noname -0.0263 13 C10 -0.3031 0.9288 -0.4595 C.2 1 noname 0.0430 14 N2 -0.7670 -1.2143 -0.2209 N.3 1 noname -0.0124 15 C11 -1.5822 0.6989 -0.8818 C.2 1 noname 0.0712 16 N3 -1.8237 -0.6257 -0.7105 N.2 1 noname -0.2831 17 N4 -2.3579 1.6476 -1.3578 N.3 1 noname -0.1039 18 C12 -3.6489 1.4228 -1.8217 C.2 1 noname 0.0847 19 O2 -4.2154 0.3086 -1.8302 O.2 1 noname -0.2769 20 C13 -4.2495 2.6544 -2.2943 C.2 1 noname -0.0425 21 C14 -5.5610 2.3156 -2.7109 C.2 1 noname -0.0131 22 C15 -3.6616 3.9701 -2.3454 C.2 1 noname -0.0131 23 C16 -6.3410 3.3702 -3.1836 C.2 1 noname -0.0508 24 C17 -4.4789 5.0174 -2.8689 C.2 1 noname -0.0508 25 C18 -5.8263 4.7093 -3.2751 C.2 1 noname -0.0099 26 N5 -6.6781 5.6802 -3.7385 N.3 1 noname -0.1303 27 C19 -6.9685 6.8288 -2.8959 C.3 1 noname 0.0159 28 C20 -7.3830 5.5038 -5.0003 C.3 1 noname 0.0159 29 C21 -8.4009 7.4173 -3.1141 C.3 1 noname 0.0112 30 C22 -8.9071 5.4068 -4.6458 C.3 1 noname 0.0112 31 N6 -9.4045 6.4392 -3.6664 N.3 1 noname -0.3037 32 C23 -10.5244 7.1708 -4.2563 C.3 1 noname -0.0132 33 H1 8.3781 4.8515 -0.6160 H 1 noname 0.0739 34 H2 5.9266 1.4929 0.6469 H 1 noname 0.0634 35 H3 3.0990 3.9084 0.3568 H 1 noname 0.0423 36 H4 3.3028 2.8693 -1.2063 H 1 noname 0.0423 37 H5 8.2463 2.5249 0.3288 H 1 noname 0.0631 38 H6 2.1719 -0.8324 0.7306 H 1 noname 0.0817 39 H7 0.5566 2.9945 -0.5036 H 1 noname 0.0804 40 H8 -0.6917 -2.1978 -0.0036 H 1 noname 0.1755 41 H9 -1.9519 2.5724 -1.3675 H 1 noname 0.1390 42 H10 -5.9493 1.2979 -2.6700 H 1 noname 0.0631 43 H11 -2.6450 4.1644 -2.0038 H 1 noname 0.0631 44 H12 -7.3641 3.1453 -3.4848 H 1 noname 0.0639 45 H13 -4.0832 6.0292 -2.9563 H 1 noname 0.0639 46 H14 -6.9309 6.4377 -1.8791 H 1 noname 0.0448 47 H15 -6.2546 7.5883 -3.2144 H 1 noname 0.0448 48 H16 -7.2165 6.4166 -5.5723 H 1 noname 0.0448 49 H17 -7.0571 4.5434 -5.3996 H 1 noname 0.0448 50 H18 -8.7793 7.6800 -2.1263 H 1 noname 0.0443 51 H19 -8.3044 8.1844 -3.8825 H 1 noname 0.0443 52 H20 -9.4498 5.6145 -5.5679 H 1 noname 0.0443 53 H21 -9.0429 4.4527 -4.1365 H 1 noname 0.0443 54 H22 -11.1499 7.5794 -3.4626 H 1 noname 0.0394 55 H23 -10.1424 7.9843 -4.8731 H 1 noname 0.0394 56 H24 -11.1159 6.4942 -4.8731 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 16 2 20 17 18 1 21 18 19 2 22 18 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 31 1 36 31 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 10 38 1 43 11 39 1 44 14 40 1 45 17 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 32 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1