@MOLECULE DB04021 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 -5.8266 -10.0298 5.9663 O.2 1 noname -0.3031 2 C1 -4.7894 -9.4306 5.7347 C.2 1 noname 0.0295 3 N1 -4.8252 -8.2675 5.1331 N.3 1 noname -0.0860 4 C2 -3.6265 -7.5750 4.8654 C.3 1 noname 0.0024 5 C3 -3.9465 -6.2547 4.1617 C.3 1 noname -0.0402 6 C4 -2.6457 -5.5033 3.8712 C.3 1 noname -0.0521 7 C5 -2.9657 -4.1829 3.1675 C.3 1 noname -0.0532 8 C6 -1.6650 -3.4316 2.8771 C.3 1 noname -0.0532 9 C7 -1.9849 -2.1112 2.1733 C.3 1 noname -0.0521 10 C8 -0.6842 -1.3598 1.8829 C.3 1 noname -0.0404 11 C9 -1.0042 -0.0395 1.1792 C.3 1 noname -0.0016 12 N2 0.2388 0.6785 0.9016 N.3 1 noname -0.2981 13 C10 1.1181 -0.1640 0.0134 C.3 1 noname 0.0245 14 C11 -0.0785 2.0990 0.5081 C.3 1 noname 0.0245 15 C12 2.0360 0.6805 -0.9186 C.3 1 noname 0.0679 16 C13 0.0942 2.3636 -1.0184 C.3 1 noname 0.0679 17 O2 1.3394 1.8032 -1.5641 O.3 1 noname -0.3727 18 C14 3.2262 1.2118 -0.1172 C.3 1 noname -0.0374 19 C15 0.0542 3.8701 -1.2826 C.3 1 noname -0.0374 20 H1 -3.8666 -9.9156 6.0530 H 1 noname 0.1230 21 H2 -5.7402 -7.9187 4.8856 H 1 noname 0.1306 22 H3 -3.2018 -7.3451 5.8426 H 1 noname 0.0432 23 H4 -3.0776 -8.2076 4.1678 H 1 noname 0.0432 24 H5 -4.3843 -6.5104 3.1968 H 1 noname 0.0279 25 H6 -4.5086 -5.6479 4.8716 H 1 noname 0.0279 26 H7 -2.2079 -5.2476 4.8361 H 1 noname 0.0267 27 H8 -2.0836 -6.1101 3.1613 H 1 noname 0.0267 28 H9 -3.4035 -4.4387 2.2026 H 1 noname 0.0266 29 H10 -3.5278 -3.5762 3.8774 H 1 noname 0.0266 30 H11 -1.2271 -3.1758 3.8419 H 1 noname 0.0266 31 H12 -1.1029 -4.0383 2.1671 H 1 noname 0.0266 32 H13 -2.4228 -2.3669 1.2085 H 1 noname 0.0267 33 H14 -2.5470 -1.5044 2.8833 H 1 noname 0.0267 34 H15 -0.2463 -1.1041 2.8478 H 1 noname 0.0279 35 H16 -0.1221 -1.9666 1.1730 H 1 noname 0.0279 36 H17 -1.4349 -0.2808 0.2074 H 1 noname 0.0430 37 H18 -1.5591 0.5817 1.8822 H 1 noname 0.0430 38 H19 1.7774 -0.7068 0.6908 H 1 noname 0.0457 39 H20 0.4340 -0.7105 -0.6357 H 1 noname 0.0457 40 H21 -1.1377 2.2304 0.7294 H 1 noname 0.0457 41 H22 0.6648 2.7127 1.0170 H 1 noname 0.0457 42 H23 2.3616 0.0596 -1.7532 H 1 noname 0.0613 43 H24 -0.6929 1.8441 -1.5648 H 1 noname 0.0613 44 H25 3.0172 1.1185 0.9485 H 1 noname 0.0257 45 H26 4.1173 0.6349 -0.3646 H 1 noname 0.0257 46 H27 3.3918 2.2603 -0.3646 H 1 noname 0.0257 47 H28 0.0399 4.4053 -0.3331 H 1 noname 0.0257 48 H29 0.9367 4.1628 -1.8514 H 1 noname 0.0257 49 H30 -0.8427 4.1155 -1.8514 H 1 noname 0.0257 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 1 17 15 18 1 18 16 19 1 19 16 17 1 20 2 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 16 43 1 44 18 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 @SUBSTRUCTURE 1 noname 1