@MOLECULE DB02882 48 51 1 SMALL USER_CHARGES @ATOM 1 N1 -5.6599 -0.3561 3.5276 N.2 1 noname -0.1802 2 N2 -4.4807 0.2677 3.4626 N.2 1 noname -0.1686 3 C1 -6.7571 0.1983 4.1556 C.2 1 noname 0.0639 4 C2 -4.2296 1.5170 4.0072 C.2 1 noname 0.0736 5 C3 -6.5765 1.4888 4.7434 C.2 1 noname 0.0333 6 C4 -7.8036 -0.6155 4.5736 C.2 1 noname 0.0038 7 C5 -5.3127 2.1577 4.6740 C.2 1 noname 0.0620 8 C6 -2.9165 2.1467 3.9024 C.3 1 noname 0.0396 9 C7 -7.6336 2.0897 5.4169 C.2 1 noname -0.0167 10 C8 -8.6745 -0.1745 5.5631 C.2 1 noname -0.0361 11 N3 -5.1556 3.3358 5.2130 N.2 1 noname -0.2255 12 N4 -2.5720 2.3238 2.4927 N.3 1 noname -0.3251 13 C9 -8.7001 1.2398 5.8521 C.2 1 noname -0.0465 14 C10 -4.0150 3.6834 5.6643 C.2 1 noname 0.0082 15 C11 -3.8549 4.8841 6.2136 C.2 1 noname -0.0104 16 C12 -2.6651 5.2467 6.6844 C.2 1 noname -0.0253 17 C13 -2.5014 6.4744 7.2462 C.2 1 noname -0.0402 18 C14 -1.6120 4.3898 6.6040 C.2 1 noname -0.0402 19 C15 -1.2579 6.8534 7.7381 C.2 1 noname -0.0460 20 C16 -3.5777 7.3502 7.3283 C.2 1 noname -0.0460 21 C17 -1.8286 3.0173 6.6398 C.2 1 noname -0.0460 22 C18 -0.3192 4.8866 6.4861 C.2 1 noname -0.0460 23 C19 -1.0906 8.1082 8.3123 C.2 1 noname -0.0572 24 C20 -3.4104 8.6050 7.9025 C.2 1 noname -0.0572 25 C21 -0.7523 2.1415 6.5576 C.2 1 noname -0.0572 26 C22 0.7571 4.0109 6.4039 C.2 1 noname -0.0572 27 C23 -2.1669 8.9840 8.3945 C.2 1 noname -0.0591 28 C24 0.5405 2.6383 6.4397 C.2 1 noname -0.0591 29 H1 -7.9412 -1.5995 4.1254 H 1 noname 0.0646 30 H2 -3.0113 3.1443 4.3313 H 1 noname 0.0494 31 H3 -2.1959 1.4416 4.3167 H 1 noname 0.0494 32 H4 -7.6266 3.1653 5.5936 H 1 noname 0.0630 33 H5 -9.3025 -0.8975 6.0834 H 1 noname 0.0623 34 H6 -3.3027 2.3849 1.7981 H 1 noname 0.1187 35 H7 -1.6034 2.3849 2.2133 H 1 noname 0.1187 36 H8 -9.5344 1.6708 6.4055 H 1 noname 0.0622 37 H9 -3.1949 2.9701 5.5823 H 1 noname 0.0839 38 H10 -4.6989 5.5708 6.2781 H 1 noname 0.0645 39 H11 -0.4139 6.1667 7.6737 H 1 noname 0.0629 40 H12 -4.5529 7.0530 6.9425 H 1 noname 0.0629 41 H13 -2.8424 2.6277 6.7322 H 1 noname 0.0629 42 H14 -0.1494 5.9630 6.4581 H 1 noname 0.0629 43 H15 -0.1155 8.4054 8.6981 H 1 noname 0.0622 44 H16 -4.2544 9.2917 7.9669 H 1 noname 0.0622 45 H17 -0.9221 1.0652 6.5856 H 1 noname 0.0622 46 H18 1.7709 4.4005 6.3115 H 1 noname 0.0622 47 H19 -2.0357 9.9679 8.8447 H 1 noname 0.0622 48 H20 1.3845 1.9516 6.3752 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 2 9 5 7 1 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 1 14 10 13 2 15 11 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 6 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1