@MOLECULE DB07247 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 11.3500 4.2973 -4.1434 O.2 1 noname -0.2947 2 C1 11.2213 3.4988 -3.1903 C.2 1 noname -0.0433 3 N1 10.0586 2.8592 -3.0044 N.3 1 noname -0.0712 4 N2 12.2461 3.2823 -2.3546 N.3 1 noname -0.0830 5 C2 9.9134 1.9585 -1.9294 C.3 1 noname 0.0291 6 C3 8.5659 1.3967 -1.9438 C.2 1 noname -0.0426 7 C4 7.5418 2.0291 -1.2484 C.2 1 noname -0.0342 8 C5 8.3070 0.2295 -2.6529 C.2 1 noname -0.0478 9 C6 6.2589 1.4942 -1.2621 C.2 1 noname -0.0359 10 C7 7.0241 -0.3053 -2.6665 C.2 1 noname -0.0535 11 C8 5.2348 2.1266 -0.5667 C.2 1 noname -0.0098 12 C9 6.0000 0.3271 -1.9712 C.2 1 noname -0.0424 13 C10 3.9519 1.5917 -0.5804 C.2 1 noname 0.0192 14 C11 5.4937 3.2938 0.1424 C.2 1 noname -0.0454 15 O2 3.7005 0.4581 -1.2690 O.3 1 noname -0.2789 16 C12 2.9279 2.2241 0.1150 C.2 1 noname -0.0052 17 C13 4.4697 3.9261 0.8378 C.2 1 noname -0.0658 18 C14 1.6450 1.6892 0.1013 C.2 1 noname -0.0918 19 C15 3.1867 3.3913 0.8241 C.2 1 noname -0.0417 20 N3 1.3587 0.3751 -0.0161 N.3 1 noname -0.0358 21 C16 0.4649 2.4374 0.2075 C.2 1 noname -0.0177 22 C17 0.0106 0.2218 0.0180 C.2 1 noname 0.0272 23 C18 -0.5632 1.5060 0.1135 C.2 1 noname -0.0256 24 C19 -0.7548 -0.9774 -0.0451 C.2 1 noname -0.0202 25 C20 -1.9784 1.6687 0.0941 C.2 1 noname 0.0037 26 C21 -2.1615 -0.7842 -0.0144 C.2 1 noname -0.0045 27 N4 -2.6970 0.4955 0.0327 N.2 1 noname -0.2838 28 H1 9.3118 3.0509 -3.6569 H 1 noname 0.1327 29 H2 12.4516 2.3449 -2.0396 H 1 noname 0.1285 30 H3 12.8132 4.0565 -2.0396 H 1 noname 0.1285 31 H4 10.6087 1.1415 -2.1219 H 1 noname 0.0483 32 H5 10.0087 2.5526 -1.0206 H 1 noname 0.0483 33 H6 7.7448 2.9443 -0.6924 H 1 noname 0.0632 34 H7 9.1100 -0.2663 -3.1982 H 1 noname 0.0626 35 H8 6.8211 -1.2206 -3.2226 H 1 noname 0.0622 36 H9 4.9940 -0.0924 -1.9819 H 1 noname 0.0629 37 H10 6.4997 3.7132 0.1531 H 1 noname 0.0630 38 H11 3.5410 -0.2613 -0.6538 H 1 noname 0.2182 39 H12 4.6727 4.8414 1.3938 H 1 noname 0.0623 40 H13 2.3837 3.8871 1.3694 H 1 noname 0.0630 41 H14 2.0373 -0.3667 -0.1129 H 1 noname 0.1528 42 H15 0.3673 3.5154 0.3359 H 1 noname 0.0650 43 H16 -0.2996 -1.9656 -0.1116 H 1 noname 0.0658 44 H17 -2.4823 2.6347 0.1243 H 1 noname 0.0846 45 H18 -2.8434 -1.6344 -0.0272 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 23 2 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 3 28 1 32 4 29 1 33 4 30 1 34 5 31 1 35 5 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1