@MOLECULE DB07465 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4502 0.0610 -1.4844 O.2 1 noname -0.2878 2 C1 -1.2458 -0.2735 -1.4950 C.2 1 noname 0.0565 3 N1 -0.2307 0.5393 -0.7853 N.3 1 noname -0.0503 4 C2 -0.7824 -1.5582 -2.2582 C.3 1 noname 0.0850 5 C3 -0.6642 1.4968 0.2663 C.3 1 noname 0.1049 6 C4 1.1443 0.7611 -1.3079 C.3 1 noname 0.0218 7 N2 -0.3386 -2.6268 -1.3603 N.3 1 noname -0.3198 8 C5 -1.5582 -1.9652 -3.5440 C.3 1 noname -0.0028 9 C6 -1.6821 2.5833 -0.1509 C.1 1 noname 0.0743 10 C7 0.6444 2.2020 0.6484 C.3 1 noname -0.0192 11 C8 1.7665 1.7309 -0.2961 C.3 1 noname -0.0212 12 C9 1.5808 2.1703 -1.7557 C.3 1 noname -0.0323 13 C10 -0.6999 -1.0897 -4.5252 C.3 1 noname -0.0164 14 C11 -1.4319 -3.4683 -4.0663 C.3 1 noname -0.0425 15 C12 -3.1005 -1.5547 -3.5953 C.3 1 noname -0.0425 16 N3 -2.4378 3.3900 -0.4607 N.1 1 noname -0.1888 17 C13 -1.2576 -1.1553 -5.9680 C.3 1 noname 0.0660 18 C14 -1.9974 -3.6029 -5.5373 C.3 1 noname -0.0378 19 C15 -3.6482 -1.5964 -5.0620 C.3 1 noname -0.0378 20 O2 -0.4627 -0.2851 -6.7589 O.3 1 noname -0.3897 21 C16 -1.1442 -2.6525 -6.4621 C.3 1 noname -0.0212 22 C17 -2.7496 -0.6419 -5.9382 C.3 1 noname -0.0212 23 C18 -3.4750 -3.0707 -5.5704 C.3 1 noname -0.0473 24 H1 0.1811 -1.3269 -2.7125 H 1 noname 0.0565 25 H2 -1.1737 0.9101 1.0307 H 1 noname 0.0634 26 H3 1.2858 -0.2042 -1.7940 H 1 noname 0.0475 27 H4 -0.9934 -3.3308 -1.0507 H 1 noname 0.1191 28 H5 0.6222 -2.6598 -1.0507 H 1 noname 0.1191 29 H6 0.4960 3.2652 0.4590 H 1 noname 0.0297 30 H7 0.9068 1.8581 1.6489 H 1 noname 0.0297 31 H8 2.6210 1.7572 0.3801 H 1 noname 0.0320 32 H9 2.4904 2.2156 -2.3546 H 1 noname 0.0286 33 H10 0.7736 2.8803 -1.9361 H 1 noname 0.0286 34 H11 -0.8147 -0.0549 -4.2025 H 1 noname 0.0302 35 H12 0.2910 -1.5422 -4.5623 H 1 noname 0.0302 36 H13 -0.3663 -3.6894 -4.1265 H 1 noname 0.0276 37 H14 -2.0793 -4.0745 -3.4326 H 1 noname 0.0276 38 H15 -3.6482 -2.3211 -3.0469 H 1 noname 0.0276 39 H16 -3.1591 -0.5127 -3.2809 H 1 noname 0.0276 40 H17 -1.9597 -4.6412 -5.8667 H 1 noname 0.0304 41 H18 -4.6924 -1.2880 -5.1148 H 1 noname 0.0304 42 H19 0.0567 0.2835 -6.1857 H 1 noname 0.2108 43 H20 -1.6011 -2.6899 -7.4510 H 1 noname 0.0298 44 H21 -0.1026 -2.9458 -6.3315 H 1 noname 0.0298 45 H22 -2.7359 0.3227 -5.4309 H 1 noname 0.0298 46 H23 -3.1237 -0.7154 -6.9593 H 1 noname 0.0298 47 H24 -3.7593 -3.0545 -6.6225 H 1 noname 0.0272 48 H25 -4.0282 -3.6918 -4.8659 H 1 noname 0.0272 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 8 13 1 13 8 14 1 14 8 15 1 15 9 16 3 16 11 10 1 17 11 12 1 18 13 17 1 19 18 14 1 20 19 15 1 21 17 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 18 21 1 26 19 22 1 27 19 23 1 28 4 24 1 29 5 25 1 30 6 26 1 31 7 27 1 32 7 28 1 33 10 29 1 34 10 30 1 35 11 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 14 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 @SUBSTRUCTURE 1 noname 1