@MOLECULE DB00956 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.8002 2.0048 4.4491 O.2 1 noname -0.2883 2 C1 1.2399 1.5095 3.3889 C.2 1 noname 0.1545 3 C2 1.1088 -0.0088 3.0383 C.3 1 noname 0.1326 4 C3 1.9663 2.3466 2.3000 C.3 1 noname 0.0092 5 O2 0.9435 -0.7933 4.2587 O.3 1 noname -0.2547 6 C4 2.3294 -0.6046 2.2603 C.3 1 noname 0.0377 7 C5 3.3875 1.7954 2.0008 C.3 1 noname -0.0410 8 C6 2.1307 -1.4309 4.4438 C.2 1 noname 0.0318 9 C7 3.0325 -1.1531 3.4116 C.2 1 noname -0.0124 10 C8 3.2613 0.3622 1.4308 C.3 1 noname -0.0121 11 C9 1.8315 -1.7185 1.2662 C.3 1 noname -0.0272 12 C10 2.5691 -2.2076 5.5542 C.2 1 noname 0.0215 13 C11 4.4275 -1.4178 3.5082 C.2 1 noname -0.0507 14 C12 4.5688 -0.4529 1.0976 C.3 1 noname 0.0172 15 C13 3.0004 -2.4504 0.5314 C.3 1 noname -0.0008 16 O3 1.6778 -2.6376 6.4726 O.3 1 noname -0.2679 17 C14 3.9612 -2.5327 5.6954 C.2 1 noname -0.0223 18 C15 4.8858 -2.0915 4.6863 C.2 1 noname -0.0618 19 C16 5.3073 -1.0532 2.3652 C.3 1 noname 0.0169 20 N1 4.1116 -1.5174 0.1300 N.3 1 noname -0.3026 21 C17 1.1756 -3.9083 6.0861 C.3 1 noname 0.0424 22 C18 5.2647 -2.2969 -0.3175 C.3 1 noname -0.0130 23 H1 0.2068 -0.1136 2.4353 H 1 noname 0.0701 24 H2 1.3905 2.2207 1.3831 H 1 noname 0.0347 25 H3 2.1073 3.3414 2.7227 H 1 noname 0.0347 26 H4 3.8080 2.4143 1.2081 H 1 noname 0.0275 27 H5 3.9033 1.7103 2.9572 H 1 noname 0.0275 28 H6 2.8162 0.6716 0.4852 H 1 noname 0.0329 29 H7 1.3441 -2.4762 1.8797 H 1 noname 0.0290 30 H8 1.2683 -1.2014 0.4893 H 1 noname 0.0290 31 H9 5.3272 0.1748 0.6296 H 1 noname 0.0473 32 H10 3.4451 -3.1356 1.2531 H 1 noname 0.0430 33 H11 2.5926 -2.8333 -0.4041 H 1 noname 0.0430 34 H12 4.3104 -3.1053 6.5546 H 1 noname 0.0651 35 H13 5.9530 -2.2708 4.8169 H 1 noname 0.0626 36 H14 5.9444 -0.2621 2.7605 H 1 noname 0.0332 37 H15 5.7456 -2.0010 2.0528 H 1 noname 0.0332 38 H16 0.9443 -4.4936 6.9760 H 1 noname 0.0535 39 H17 0.2708 -3.7762 5.4927 H 1 noname 0.0535 40 H18 1.9262 -4.4305 5.4927 H 1 noname 0.0535 41 H19 5.8118 -2.6668 0.5496 H 1 noname 0.0394 42 H20 4.9225 -3.1398 -0.9179 H 1 noname 0.0394 43 H21 5.9194 -1.6653 -0.9179 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 10 7 1 12 8 12 1 13 8 9 2 14 9 13 1 15 10 14 1 16 11 15 1 17 12 16 1 18 12 17 2 19 13 18 2 20 13 19 1 21 14 20 1 22 14 19 1 23 15 20 1 24 16 21 1 25 17 18 1 26 20 22 1 27 3 23 1 28 4 24 1 29 4 25 1 30 7 26 1 31 7 27 1 32 10 28 1 33 11 29 1 34 11 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 17 34 1 39 18 35 1 40 19 36 1 41 19 37 1 42 21 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 22 43 1 @SUBSTRUCTURE 1 noname 1