@MOLECULE 50093077 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.0361 0.0002 -2.5240 O.2 1 noname -0.2675 2 C1 1.3845 0.5800 -1.6286 C.2 1 noname 0.1491 3 N1 1.3691 0.0858 -0.2551 N.3 1 noname -0.0923 4 C2 0.5561 1.8568 -1.9271 C.3 1 noname 0.0760 5 C3 0.8925 0.8832 0.7892 C.2 1 noname 0.0581 6 C4 1.8452 -1.2599 0.0358 C.3 1 noname 0.0281 7 N2 0.1421 2.5707 -0.7608 N.3 1 noname -0.0862 8 N3 0.9423 0.5625 2.1225 N.2 1 noname -0.2075 9 C5 0.3008 2.1443 0.5164 C.2 1 noname 0.0756 10 C6 0.6896 -2.3096 -0.0245 C.3 1 noname -0.0129 11 C7 3.1726 -1.7502 -0.6617 C.3 1 noname -0.0129 12 C8 0.5144 1.3459 3.1738 C.2 1 noname 0.0189 13 N4 -0.1333 2.9526 1.5177 N.2 1 noname -0.2380 14 C9 1.2237 -3.6622 0.5277 C.3 1 noname 0.0482 15 C10 3.5425 -3.1686 -0.1404 C.3 1 noname 0.0482 16 C11 0.6547 0.8854 4.5421 C.2 1 noname 0.0076 17 C12 -0.0488 2.6110 2.8294 C.2 1 noname 0.0317 18 O2 2.4165 -4.0950 -0.1859 O.3 1 noname -0.3811 19 C13 0.5454 -0.5091 4.8347 C.2 1 noname 0.0328 20 C14 0.9186 1.7822 5.6298 C.2 1 noname -0.0078 21 N5 0.6694 -0.8920 6.1463 N.2 1 noname -0.2209 22 C15 0.3107 -1.4889 3.7781 C.3 1 noname 0.0385 23 C16 1.0545 1.3782 6.9715 C.2 1 noname 0.0058 24 C17 0.8742 -0.0171 7.1871 C.2 1 noname 0.0412 25 C18 1.0751 -0.6428 8.4140 C.2 1 noname 0.1001 26 N6 0.3163 -1.6543 8.8542 N.2 1 noname -0.2603 27 N7 2.2047 -0.5632 9.1240 N.2 1 noname -0.1799 28 N8 1.0579 -2.3352 9.6565 N.3 1 noname 0.0008 29 C19 2.2298 -1.6976 9.8444 C.2 1 noname -0.0083 30 H1 1.2116 2.5546 -2.4482 H 1 noname 0.0529 31 H2 -0.3777 1.5372 -2.3896 H 1 noname 0.0529 32 H3 2.1443 -1.0691 1.0664 H 1 noname 0.0478 33 H4 -0.3094 3.4699 -0.8484 H 1 noname 0.1303 34 H5 -0.0864 -1.9708 0.6619 H 1 noname 0.0306 35 H6 0.4551 -2.4671 -1.0773 H 1 noname 0.0306 36 H7 2.9533 -1.8579 -1.7239 H 1 noname 0.0306 37 H8 3.9696 -1.0824 -0.3347 H 1 noname 0.0306 38 H9 1.5516 -3.4917 1.5532 H 1 noname 0.0566 39 H10 0.4728 -4.4232 0.3150 H 1 noname 0.0566 40 H11 4.2763 -3.5857 -0.8300 H 1 noname 0.0566 41 H12 3.7829 -3.0719 0.9184 H 1 noname 0.0566 42 H13 -0.4161 3.3197 3.5718 H 1 noname 0.0863 43 H14 1.0234 2.8470 5.4219 H 1 noname 0.0631 44 H15 0.4018 -2.4946 4.1885 H 1 noname 0.0296 45 H16 -0.6913 -1.3518 3.3715 H 1 noname 0.0296 46 H17 1.0463 -1.3518 2.9855 H 1 noname 0.0296 47 H18 1.2793 2.0829 7.7720 H 1 noname 0.0646 48 H19 0.7715 -3.2130 10.0656 H 1 noname 0.1766 49 H20 3.0542 -2.0398 10.4700 H 1 noname 0.1028 @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 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 14 18 1 20 15 18 1 21 16 19 2 22 16 20 1 23 19 21 1 24 19 22 1 25 20 23 2 26 21 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 29 1 34 4 30 1 35 4 31 1 36 6 32 1 37 7 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 20 43 1 48 22 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1