@MOLECULE DB00805 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.4373 7.0585 -3.6416 O.3 1 noname -0.3786 2 C1 2.2334 6.4303 -4.2099 C.3 1 noname 0.0595 3 C2 3.6342 7.1560 -2.1912 C.3 1 noname 0.0595 4 C3 1.3417 5.6105 -3.2175 C.3 1 noname 0.0219 5 C4 2.3099 7.1349 -1.3733 C.3 1 noname 0.0219 6 N1 1.3268 6.0510 -1.7823 N.3 1 noname -0.2974 7 C5 1.3927 4.8149 -0.9536 C.3 1 noname 0.0114 8 C6 0.7270 5.1275 0.3767 C.3 1 noname 0.0143 9 N2 1.2436 4.4016 1.4628 N.3 1 noname -0.0994 10 C7 0.8249 4.7911 2.6806 C.2 1 noname 0.0440 11 N3 -0.4327 5.2972 2.9216 N.2 1 noname -0.1992 12 C8 1.7850 4.7689 3.7113 C.2 1 noname -0.0103 13 N4 -0.7754 5.7702 4.0925 N.2 1 noname -0.1951 14 C9 1.4083 5.2855 4.9596 C.2 1 noname -0.0095 15 C10 3.1226 4.2281 3.4883 C.3 1 noname 0.0135 16 C11 0.0883 5.7906 5.1582 C.2 1 noname 0.0131 17 C12 -0.3708 6.2870 6.4169 C.2 1 noname -0.0287 18 C13 -1.3781 7.3222 6.4420 C.2 1 noname -0.0333 19 C14 0.1432 5.7604 7.6625 C.2 1 noname -0.0333 20 C15 -1.8508 7.8407 7.6846 C.2 1 noname -0.0527 21 C16 -0.3174 6.2682 8.9105 C.2 1 noname -0.0527 22 C17 -1.3043 7.3034 8.8955 C.2 1 noname -0.0514 23 H1 1.6293 7.2734 -4.5452 H 1 noname 0.0579 24 H2 2.6252 5.7177 -4.9356 H 1 noname 0.0579 25 H3 4.1860 6.2542 -1.9259 H 1 noname 0.0579 26 H4 4.0862 8.1361 -2.0390 H 1 noname 0.0579 27 H5 0.3138 5.7519 -3.5515 H 1 noname 0.0454 28 H6 1.7716 4.6093 -3.1857 H 1 noname 0.0454 29 H7 2.5913 6.8927 -0.3485 H 1 noname 0.0454 30 H8 1.8045 8.0756 -1.5919 H 1 noname 0.0454 31 H9 0.7852 4.0629 -1.4570 H 1 noname 0.0444 32 H10 2.4471 4.6211 -0.7565 H 1 noname 0.0444 33 H11 0.9547 6.1662 0.6161 H 1 noname 0.0445 34 H12 -0.3100 4.7996 0.3043 H 1 noname 0.0445 35 H13 1.8900 3.6309 1.3719 H 1 noname 0.1297 36 H14 2.1367 5.2943 5.7704 H 1 noname 0.0650 37 H15 3.6011 4.0347 4.4484 H 1 noname 0.0281 38 H16 3.0492 3.2978 2.9250 H 1 noname 0.0281 39 H17 3.7163 4.9481 2.9250 H 1 noname 0.0281 40 H18 -1.7865 7.7169 5.5117 H 1 noname 0.0629 41 H19 0.8907 4.9670 7.6607 H 1 noname 0.0629 42 H20 -2.6077 8.6247 7.7082 H 1 noname 0.0622 43 H21 0.0739 5.8762 9.8493 H 1 noname 0.0622 44 H22 -1.6551 7.7000 9.8482 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 15 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 22 44 1 @SUBSTRUCTURE 1 noname 1